Projects Awarded under PRACE Project Access – Call 20

On this page you will find the projects that were awarded under Call 20 for Proposals for PRACE Project Access in April 2020.

Biochemistry, Bioinformatics & Life Sciences

Project Title: PDLCA – Protein dynamics and toxicity in light chain amyloidosis

Project Leader: Prof. Carlo Camilloni, University of Milano, Italy

Resource Awarded

  • 68 000 000 core hours on Piz Daint hosted by CSCS, Switzerland

Research Field: Biochemistry, Bioinformatics and Life sciences

Collaborators

  • Cristina Paissoni, University of Milano, Italy

Abstract

The goal of the present project is to shed light on the physico-chemical principle of light chain amyloidosis. Light chain amyloidosis is a protein misfolding disease caused by deposition of monoclonal immunoglobulin light chains as fibrillar aggregates in the hearth, kidney and/or other target organs of a patient. The extreme variability among light chain sequences, caused by genetic rearrangement and somatic hypermutation, together with the strong structural similarity, makes extremely challenging to understand the determinants of light chain aggregation. Recent works on this and other proteins responsible for amyloidogenic diseases are suggesting that protein dynamics in the native solution state can be critical to understand the differences in the behaviour of variants of the same protein. Molecular dynamics simulations, in particular when coupled with experimental data, can provide an accurate description of the conformational dynamics of proteins. The systematic comparison of the conformational dynamics of multiple protein variants can be used to rationalise a number of properties. In particular we have recently shown how it can be used to understand the aggregation of another protein, beta-2-microglobulin, for which we have also shown how it is then possible to design mutants that modulate the aggregation properties in vitro. The aim of the present proposal is to systematically determine high-resolution structural ensembles, by means of Metadynamics Metainference simulations with small angle X-ray scattering data, for 8 light chains, 4 aggregation prone and 4 not. The use of a relatively large number of proteins is mandatory to try to account for the large sequence variability of these proteins. From the systematic comparison of the structural dynamics of these proteins we expect to determine the physico-chemical principles for light chain amyloidosis and design a set of experiments to test our findings. In the long term, our structural ensembles may guide the rational design of synthetic inhibitor based on protein dynamics. Given the number of proteins we want to simulate and the relatively large size of light chains this project can only be achieved with the support of a PRACE allocation. If successful this project will shed light on the physico-chemical principle of light chain amyloidosis and increase our understanding of the role played by structural dynamics in protein aggregation and amyloidogenic diseases.

Project Title: Modelling the Mechanochemical Cycle of Cytoplasmic Dynein Machinery

Project Leader: Assist. Prof. Dr Mert Gur, Istanbul Technical University, Turkey

Resource Awarded

  • 48 400 000 core hours on Marconi100 hosted by CINECA, Italy

Research Field: Biochemistry, Bioinformatics and Life sciences

Collaborators

  • Ahmet Yildiz, University of California, Berkeley, United States
  • Andrew P. Carter, Medical Research Council Laboratory of Molecular Biology, United Kingdom

Abstract

Dyneins are a family of AAA+ motors responsible for nearly all motility and force generation functions towards the minus-end of microtubules (MT). Because of their central roles in intracellular transport, cell division, and cilia; defects in dynein motility are linked to developmental and neurodegenerative disorders. Dynein forms a large (1.4 MDa) complex, the core of which consists of a catalytic ring of six AAA subunits. Conformational changes driven by ATP hydrolysis within the ring underlie dynein force generation and motion. Recent structural and biophysical studies have identified the major conformational states in distinct nucleotide states, but it remains unclear how key structural elements and biochemical states are synchronized in such a large molecule. This proposal aims to utilize all-atom Molecular Dynamics (MD) simulation of dynein under physiological conditions to reveal mechanochemical cycle of dynein. These simulations contain ~1-1.5 million atoms and need to run 37.2 µs; which require the usage of Tier-0 HPC systems to attain biologically relevant time scales. Specifically, simulations will reveal how nucleotide state of the AAA1 site reorganizes the AAA ring, controls the registry of the stalk coiled-coils that coordinate MT binding/unbinding, and triggers the powerstroke/recovery stroke of the linker that produces force and motion.

Project Title: The cause of dry eye syndrome? Operating principle of the tear fluid lipid layer in non-equilibrium, and its malfunctions

Project Leader: Prof. Ilpo Vattulainen, University of Helsinki, Finland

Resource Awarded

  • 67 000 000 core hours on Joliot-Curie Rome hosted by GENCI at CEA, France
  • HLST support

Research Field: Biochemistry, Bioinformatics and Life sciences

Collaborators

  • Giray Enkavi, University of Helsinki, Finland
  • Waldemar Kulig, University of Helsinki, Finland

Abstract

One third of the world’s population suffers annually from the dry eye syndrome (DES). It is one of the most common diseases among computer users and elderly, with symptoms including irritation, redness, discharge, and fatigued eyes. In the USA alone, the medical and societal costs of DES added up to USD 55 billion in 2007. DES results mainly from impaired tear fluid lipid layer (TFLL), which covers the human cornea. The TFLL is vital for the health and optical properties of the human eye as it maintains water homeostasis and evaporation rates on the cornea. In people suffering from DES, the TFLL lipid compositions are altered, impairing TFLL function and resulting in other corneal syndromes. We propose here an extensive program of non-equilibrium and equilibrium atomistic molecular dynamics simulations, whose objective is to determine the biophysical properties of the TFLL and the role of its molecular composition in its function. In particular, we aim to unravel how a realistic mixture of lipids in the TFLL is able to reduce the evaporation of water from the eye surface, and how impaired lipid compositions observed with DES patients give rise to the elevated evaporation. This project is not feasible without High Performance Computing (HPC) given the need to explore realistic TFLL mixtures under long-time scale non-equilibrium conditions that represent the blinking process. In addition to their influence on health, surfactant layers in general and TFLL in particular have numerous industrial and pharmaceutical applications, thereby the findings of this project will be relevant to other important biological systems, like the skin sebum and lung surfactant.

Project Title: I3Memb: Inter- and Intra- Interactions of Complex Membranes in Health and Disease

Project Leader: Prof. Mark Sansom, University of Oxford, United Kingdom

Resource Awarded

  • 22 000 000 core hours on Marconi100 hosted by CINECA, Italy

Research Field: Biochemistry, Bioinformatics and Life sciences

Collaborators

  • Anna Duncan, University of Oxford, United Kingdom
  • Victor Everett, University of Oxford, United Kingdom

Abstract

Biological membranes surround and define cells, separating then cell from its environment, and creating functionally important compartments with cells. Experimental methods reveal the structures of membrane components whilst computer simulations play a key role in allowing us to understand how these components are assembled to form a complex and dynamic functional membrane. Simulations of biological membrane have now reached a scale and complexity which provides direct insights into the molecular basis of disease. We will examine dynamic membrane organization for two systems of biomedical relevance: host cell-viral pathogen interactions; and mitochondrial membrane defects. Interactions between and within complex membranes are central to these processes but in many such cases are difficult to address experimentally. Thus, simulations provide a ‘computational microscope’ to gain molecular-level understanding and drive and guide further experimental and computational investigations. We will focus on two areas: inter-membrane interactions, as seen in host-pathogen interactions, by simulating association of host cell and viral membrane associations; and intra-membrane interactions, in defective mitochondrial membranes, by simulating the formation of respiratory supercomplexes in membranes containing cardiolipin. Cardiolipin is a mitochondrial lipid which has defective forms in disease states including cardiovascular and neurodegenerative diseases, cancer, and diabetes. These simulations are of exceptionally large systems (1 – 5 million particles). Even when simulated using the coarse-grained methods, the processes under investigation require several tens of microseconds per simulation. Therefore the use of Tier-0 is essential. The outcomes will be an unprecedented level of understanding, in molecular detail, of disease-causing processes, in their full physiological complexity.

Chemical Sciences & Materials

Project Title: First-principles investigation of the radiation effects on functional materials and biological systems at space conditions

Project Leader: Prof. Emilio Artacho, CIC-nanoGUNE, Spain

Resource Awarded

  • 31 400 000 core hours on Joliot-Curie (SKL) hosted by GENCI at CEA, France

Research Field: Chemical Sciences & Materials

Collaborators

  • Adriá Gil Mestres, CIC-nanoGUNE, Spain
  • Anna Kimmel, CIC-nanoGUNE, Spain
  • Natalia Koval, CIC-nanoGUNE, Spain
  • Daniel Muñoz-Santiburcio, CIC-nanoGUNE, Spain
  • Iker Ortiz de Luzuriaga Lopez, CIC-nanoGUNE, Spain

Abstract

In this project, we will study the effects of space radiation on both biological targets and functional materials with first-principles approaches, such as ab initio Molecular Dynamics and Time-Dependent Density Functional Theory. Addressing this problem from an ab initio perspective will provide a better understanding of the fundamental processes taking place when radiation interacts with matter. This will allow for a better evaluation of the harmful character of radiation and developing mitigation strategies for the damage of functional materials onboard spacecrafts/rovers and for the biological damage to which astronauts are exposed.

Project Title: Biodegrading Plastics

Project Leader: Prof. Maria Ramos, University of Porto, Portugal

Resource Awarded

  • 45 000 000 core hours on MareNostrum 4 hosted by BSC, Spain

Research Field: Chemical Sciences & Materials

Collaborators

  • Ana Oliveira, University of Porto, Portugal
  • Rui Neves, University of Porto, Portugal
  • Joao Coimbra, University of Porto, Portugal
  • Pedro Fernandes, University of Porto, Portugal
  • Alexandre Magalhaes, University of Porto, Portugal
  • Krzysztof Biernacki, University of Porto, Portugal
  • Oscar Passos, University of Porto, Portugal

Abstract

We want to be able to biodegrade polyethylene terephthalate (PET) plastic because it is one of the most abundantly produced plastics, widely used in packaging and textiles (where it is known as polyester), which is accumulating in the environment at a staggering rate, and for which no green, environment and economically sustainable recycling strategy exists. Over 60 million tons PET plastic are produced every year, from which ~60% is used in non-recyclable textiles and ~30% in plastic bottles. Over 500 billion plastic bottles are produced every year, and more than half of them are never recycled. The bacterium Ideonella sakaiensis was found to have the fantastic ability of feeding on plastic. Very recently, the x-ray structures of the two bacterial enzymes responsible for this feat, PETase and MHTase, have been made available in the protein databank. These bacterial enzymes represent a very promising tool to solve the issue of PET plastic pollution because they exhibit a strong ability to biodegrade PET plastic at room temperature. This is the greenest way of biodegrading PET plastic used in medicinal purposes such as medical sutures, in which a small amount of the enzymes is necessary. However, PET plastic biodegradation on a larger scale e.g. for all plastic debris as referred above, needs upscaling engineering, where large amounts of enzyme have to be immobilized in solid surfaces to generate a PET-plastic degrading reactor. In that sense, detailed knowledge on the stability of the enzyme when adsorbed on specific solid surfaces, as done in industrial settings, is needed. Furthermore, the chemistry of these enzymes have to be understood, so that new enzyme mutants more resistant to immobilization and with faster PET plastic degradation rate are can be rationally designed, in order to accelerate the process and therefore lower the cost of the production. For this purpose, computer molecular dynamics simulations of enzyme adsorption on solid surfaces, such as graphene, are needed to evaluate enzyme unfolding and to design immobilization-resistant mutants. Additionally, quantum mechanical/classical mechanical computer simulations can be used, to gain an atomic-level picture of the enzyme’s chemical mechanism, and based on it to design enzyme mutants that are highly active even when immobilized. As enzymes are fully biodegradable themselves, and operate at room temperature and pressure, the development of efficient enzymes through computer simulations will greatly facilitate and accelerate the development of new PETase and MHTase enzymes that can be used in industrial degradation of PET plastic waste, in a green, energy-saving and ecologic way.

Project Title: Structure of the excess electron in liquid methanol from many-body electronic structure theory

Project Leader: Dr Vladimir Rybkin, Zurich University, Switzerland

Resource Awarded

  • 80 000 000 core hours on Piz Daint hosted by CSCS, Switzerland

Research Field: Chemical Sciences & Materials

Collaborators

  • Prof. Jürg Hutter, Zurich University, Switzerland

Abstract

Solvated electrons are essential for plasma and radiation chemistry. In particular, they are responsible for radiative damage. They are intriguing species as their structure is elusive to direct experimental observation. For the first time ab initio molecular dynamics of the bulk solvated electron in liquid methanol will be performed at the many-body correlated wave function level (MP2). This methodology allows for reliable simulation of radicals in the hydrogen bonded liquids without euristic approximations and empiricism. We will trace the localization of the excess electron and identify and quantify the trapped states recently observed in the spectroscopcic experiments: the deep trap and the shallow trap state. As a bonus we will reveal and report the structure of liquid methanol and the same high level of theory.

Project Title: MPTNQE – Stepwise or Concerted Proton Transfer: Fundamental Studies on the Role of Nuclear Quantum Effects in Molecular Crystals

Project Leader: Dr Ali Hassanali, Abdus Salam International Center for Theoretical Physics, Italy

Resource Awarded

  • 52 000 000 core hours on MareNostrum 4 hosted by BSC, Spain

Research Field: Chemical Sciences & Materials

Collaborators

  • Prasenjit Ghosh, Indian Institute of Science Education and Research, Pune, India
  • Ralph Gebauer, Abdus Salam International Center for Theoretical Physics, Italy
  • Ivan Girotto, Abdus Salam International Centre for Theoretical Physics, Italy
  • Unmesh Mondal, Indian Institute of Science Education and Research, Pune, India

Abstract

Multiple proton transfer (MPT), the hopping of several protons along hydrogen bonds, plays a crucial role in several biological and chemical processes. An important and not yet well understood question regarding MPT is whether these are concerted or occurs in a stepwise manner. Moreover, H being the lightest element in the periodic table, it is expected that nuclear quantum effects (NQE) will significantly affect MPT. In this proposal, in an effort to provide insights into the above fundamental questions, we plan to study MPT and the effects of NQE, intermolecular interactions and the crystal field on MPT in a prototypical, but commercially important, molecular crystal namely, terephthalic acid. However, studying NQE involves performing expensive path integral molecular dynamics simulations, which necessitates the use of high-end facilities for HPC. From our simulations, we will provide clear insights into the nature of proton fluctuations in MPT. Our results will also guide experimentalists to perform experiments and validate our predictions.

Project Title: Disentangling Degrees of Freedom by Computing Susceptibilities for Strongly Correlated Systems

Project Leader: Prof. Mark van Schilfgaarde, King’s College London, United Kingdom

Resource Awarded

  • 40 000 000 core hours on Joliot-Curie – Rome hosted by GENCI at CEA, France

Research Field: Chemical Sciences & Materials

Collaborators

  • Swagata Acharya, King’s College London, United Kingdom
  • Dimitar Pashov, King’s College London, United Kingdom
  • Francois Jamet, King’s College London, United Kingdom

Abstract

Superconductivity is dissipation-less transport of electrons. Usually it happens at fairly low temperatures only accessible in laboratories. Super-fast levitating trains to lossless electrical wiring, much of our future dreams stringently rely on superconductivity and it’s realization at room temperatures. In this project we aim to bridge the gap between fundamental physical principles underlying superconductivity and its industrial application, by making a rigorous theory that can systematically predict and control superconducting critical temperature. We will further look for parameters that can control and drive the critical temperature towards room temperature.

Project Title: CRACGate — Gating in calcium release-activated calcium channel

Project Leader: Prof. Alberto Giacomello, Sapienza University of Rome, Italy

Resource Awarded

  • 44 000 000 core hours on Marconi100 hosted by CINECA, Italy

Research Field: Chemical Sciences & Materials

Collaborators

  • Carlo Guardiani, Sapienza University of Rome, Italy
  • Gaia Camisasca, Sapienza University of Rome, Italy
  • Flavio Costa, Sapienza University of Rome, Italy

Abstract

The flux of ions across the cell membrane orchestrates important biological functions such as neuron firing and muscle contraction; gating is the phenomenon by which the transmembrane ion channels switch off and on ionic currents. Understanding the gating mechanism of biological ion channels is therefore important both for its immediate biomedical relevance and to inspire new approaches to nanoscale manipulation of ions. CRACGate proposes to study via large scale molecular dynamics simulations the mechanism of gating in a specific biological channel, the calcium release-activated calcium channel — CRAC, and mutants thereof responsible for some important pathologies. The CRAC channel is responsible for the gradual restoration of the level of calcium in the endoplasmic reticulum, which is crucial in many cell functions including enzyme control, gene regulation, cell growth and proliferation, and apoptosis. The structure of the CRAC channel has recently been resolved and a mechanism of calcium permeation proposed based on experiments on different mutants. The molecular dynamics simulations of CRACGate are expected to close the gap between the existing channel structure and its gating mechanism, thus advancing our knowledge of this important channel. World-class HPC resources, together with innovative rare-event techniques, will be crucial to simulate timescales of biological relevance and quantify the effect of the different mutations. The microscopic understanding of the gating mechanisms gained in CRACGate will have an impact both on physiology, e.g., clarifying how mutagenesis can induce channelopathies, and on the design of biomimetic nanosensors and nanovalves, inspired to the biological counterparts.

Project Title: cIETPT – Redox coupled proton pumping by mitochondrial complex I and its role in health and diseases

Project Leader: Dr Vivek Sharma, University of Helsinki, Finland

Resource Awarded

  • 25 700 000 core hours on Marconi100 hosted by CINECA, Italy
  • HLST support

Research Field: Chemical Sciences & Materials

Collaborators

  • Outi Haapanen, University of Helsinki, Finland
  • Amina Djurabekova, University of Helsinki, Finland
  • Marco Reidelbach, University of Helsinki, Finland
  • Jonathan Lasham, University of Helsinki, Finland

Abstract

The central role of mitochondria in cellular energy production is now well established. Several studies also point to their intimate involvement in cell signalling. However, despite this clear perspective on the significance of mitochondria and its components in various biological processes, the atomistic picture remains ambiguous. This is primarily due to the limitations of current experimental technology, which cannot gauge the time and length scales necessary to elucidate protein function in full detail. The missing atomic-level description is especially critical for the design of novel therapeutics against a number of mitochondrial diseases, for which no cure exists. In this project, we will study one of the key enzymes of mitochondria that plays a significant role in energy production and free radical generation: respiratory complex I. By applying physics-based methods such as atomistic and coarse-grained molecular dynamics simulations, quantum chemical calculations, as well as rapidly developing free energy and molecular kinetics techniques, we will clarify how complex I functions. Based on that, we will explain how it generates radicals, and how it is regulated by lipids and accessory subunits. One of the key elements of the project is protein dynamics, which is critical to achieve functional insights that are not easily obtained from expensive structural techniques. We will build upon our earlier highly successful project (Tier 0, id – 2017174165) and perform multiscale simulations on the recently solved 3.4 Å resolution structure of complex I from Yarrowia lipolytica. These simulations will shed light on the most fundamental aspects such as proton-coupled electron transfer in complex I, long-range electrostatic coupling, and on the roles water, lipids and accessory subunits in enzyme function. Together with our experimental collaborations, this very timely and multidisciplinary project has a breakthrough potential in opening novel routes of drug discovery against mitochondrial dysfunction.

Project Title: FLIP-Functional Lattice Instabilities in Naturally Layered Perovskites

Project Leader: Prof. João Pedro Esteves de Araujo, Faculdade de Ciências da Universidade do Porto-FCUP, Portugal

Resource Awarded

  • 25 700 000 core hours on Marconi100 hosted by CINECA, Italy

Research Field: Chemical Sciences & Materials

Collaborators

  • Armandina Maria Lima Lopes, Faculdade de Ciências da Universidade do Porto-FCUP, Portugal
  • Helena Maria Petrilli, University of São Paulo, Brazil
  • Lucy Vitória Credidio Assali, University of São Paulo, Brazil
  • Samuel Silva Santos, Faculdade de Ciências da Universidade do Porto-FCUP, Portugal
  • Michel Lacerda Marcondes dos Santos, University of São Paulo, Brazil
  • Ivan Miranda, University of São Paulo, Brazil
  • Pedro Rodrigues, Faculdade de Ciências da Universidade do Porto-FCUP, Portugal
  • Ricardo Manuel Alves Pacheco Moreira, Faculdade de Ciências da Universidade do Porto-FCUP, Portugal

Abstract

Room temperature magneto-electric (ME) compounds are very rare and high-quality artificially layered ones are in general difficult and costly to produce. Naturally Layered structures (NLP) offer, in this respect, an inspiring alternative route to achieve non-expensive and high performance room temperature MEs. Moreover, such materials offer also functionalities like negative thermal expansion enlarging vastly application potential. Here, the study of NLP like structures, aiming new functional materials for sustainable energy and health applications, is envisaged. The project relies on two interrelated pathways, viz: 1) Using the huge potentialities, yet not fully explored, of NLP this project will develop new systems with enhanced room temperature cross-coupled response. The manipulation of acentricity will be achieved by means of rotations of oxygen octahedra and cation site order. For this, the main vectors will be the incorporation of multiple cations into Ca3(Mn,Ti)2O7 and AA’BMnO6 lattices, strain engineering and high pressure, thus adjusting lattice, electric and magnetic interactions. 2) Using a set of complementary techniques including singular local probe ones a comprehensive study on the competition/cooperation between spin, charge and orbital degrees of freedom, as well as their complex linkage to lattice instabilities and functional coupling effects is envisaged. The relevant properties in these materials are typically correlated to local landscapes that are not well described by long-range crystallographic/magnetic average models. By determining the atomic scale details leading to spontaneous ferroic orders via local probe techniques, new strategies to manufacture novel functional structures will materialize. DFT calculations will build on the understanding on how ferroic orders might arise and will assist in the atomic scale-up of new multiferroics. The team is a balanced mix of senior and highly motivated young PhD students and relies on a long-standing collaboration on materials research exploring expertise/techniques complementarity, now joined together to develop new NLP functionalities. Traditional methods for bulk sample production are available at FCUP, and will be complemented by Metastable bulk ones at Institute Neel and thin film production at Minho Univ. A plethora of techniques for extended physical studies are available at the proponent institution (PI), recently reinforced by the approval of the Network of Extreme conditions Laboratories-NECL leaded by the PI under the National Roadmap of Research Infrastructures – application No. 022096. Local probe studies are also expected at ISOLDECERN and Oak Ridge National Lab. This project involves strong collaborations with teams leaded by Helena Petrilli of the São Paulo University and Alessandro Stroppa at CNR-SPIN L Aquila, Italy. By the materials here produced and the knowledge generated, this research will decisively contribute to improve room temperature magneto-electric materials and devices.

Project Title: ZnProTraff – Zinc Proteins: study of binding affinities to shed light on cellular zinc trafficking

Project Leader: Prof. Piero Procacci, University of Florence, Italy

Resource Awarded

  • 30 000 000 core hours on Marconi100 hosted by CINECA, Italy

Research Field: Chemical Sciences & Materials

Collaborators

  • Marco Pagliai, University of Florence, Italy
  • Marina Macchiagodena, University of Florence, Italy
  • Claudia Andreini, University of Florence, Italy
  • Antonio Rosato, University of Florence, Italy

Abstract

Zinc is an essential trace element required for normal cell growth, development, and differentiation. Zinc deficiency has a global impact on health in both developing and developed countries, especially among children and the elderly. Several mechanisms involved in diseases and pathology could be explained with an accurate estimation of metal-binding affinities of zinc proteins. With the scope of obtaining high-accuracy affinity in silico predictions, several methods are currently being developed. Exploiting some recent advances in non-equilibrium statistical thermodynamics, the proposed protocol for predicting binding affinities on HPC platforms is based on the so-called Fast Switching Double Annihilation Method (FS-DAM). FS-DAM relies on the accurate Boltzmann sampling of the fully coupled bound and unbound states via Hamiltonian Replica exchange simulations (H-REM), followed by the production of a set of independent Non-Equilibrium (NE) Molecular Dynamics trajectories where the ligand is alchemically decoupled from the environment, eventually yielding a NE work distribution. The proposed protocol allows taking full advantage of GPU architectures, by running in a single massively parallel job several concurrent GPU-accelerated trajectories on the weak scaling layer with a negligible MPI overhead. The final objective is to make available to the scientific community a reliable cutting-edge methodology to evaluate the dissociation constants of zinc proteins and to identify the chemical-physical determinants which modulate the metal affinity. The collected data and information are expected to contribute significantly to the understanding of the exchange mechanism in cellular zinc transport which is of fundamental importance is several diseases.

Project Title: Ab initio molecular dynamics for nanoscale osmotic energy conversion

Project Leader: Dr Gabriele Tocci, University of Zurich, Switzerland

Multi-year Proposal: Year 2

Resource Awarded

  • 40 000 000 core hours on Piz Daint hosted by CSCS, Switzerland

Research Field: Chemical Sciences & Materials

Collaborators

  • Marcella Iannuzzi, University of Zurich, Switzerland

Abstract

A vast amount of energy, so-called blue energy, may be harnessed from the mixing of salty and fresh water at river estuaries. It is estimated that about 2 Terawatt can be extracted in principle at river outlets, the equivalent of approximately 1000 nuclear power plants. Yet, blue energy remains an unexplored source, due to the limited efficiency of conventional membranes. Recent experiments have reported on exceedingly high power generated from ionic transport across two-dimensional nanopores and nanotube membranes. Although the chemical nature and electronic properties of these materials has been suggested to be highly relevant for nanoscale osmotic energy conversion, its role for blue energy applications is not known. In this project, we will investigate the role of the electronic structure of materials on fluid and ionic transport at the nanoscale using first principles quantum mechanical simulations. In particular, we will couple accelerated ab initio molecular dynamics simulations performed on HPC facilities (Piz Daint) to hydrodynamic theories in order to compute transport properties from these simulations. We will focus on different regimes of liquid and ionic transport and investigate. In particular we will look into the linear tranport regime, where the generated electrical current is linear with the potential drop between two reservoirs, as well as at the nonlinear regime in connection with electronic transport in microelectronics. We will further explore a large variety of interfaces investigated in recent experiments or that have been predicted by computational studies. Extensive use of HPC facilities is required due to the substantial cost of ab initio simulations of liquid/solid interfaces. By the end of the three years we will have established the key principles for the development of nanomembranes for osmotic power generation. Further areas that will benefit from the proposed research are water desalination, transport in biomembranes and DNA sequencing through nanopores.

Earth System Sciences

Project Title: eFRAGMENT2: eFRontiers in dust minerAloGical coMposition and its Effects upoN climaTe, phase 2

Project Leader: Dr Carlos Pérez García-Pando, Barcelona Supercomputing Center, Spain

Resource Awarded

  • 35 000 000 core hours on MareNostrum 4 hosted by BSC, Spain

Research Field: Earth System Sciences

Collaborators

  • Oriol Jorba, Barcelona Supercomputing Center, Spain
  • María Gonçalves, Barcelona Supercomputing Center, Spain
  • Sara Basart, Barcelona Supercomputing Center, Spain
  • Jeronimo Escribano, Barcelona Supercomputing Center, Spain
  • Enza Di Tomaso, Barcelona Supercomputing Center, Spain
  • Martina Klose, Barcelona Supercomputing Center, Spain
  • Elisa Bergas, Barcelona Supercomputing Center, Spain
  • Kim Serradell, Barcelona Supercomputing Center, Spain
  • Miguel Castrillo, Barcelona Supercomputing Center, Spain
  • Gilbert Montané, Barcelona Supercomputing Center, Spain
  • Francesca Macchia, Barcelona Supercomputing Center, Spain
  • Marc Guevara, Barcelona Supercomputing Center, Spain
  • Carles Tena, Barcelona Supercomputing Center, Spain

Abstract

Soil dust aerosols are mixtures of different minerals, whose relative abundances, particle size distribution (PSD), shape, surface topography and mixing state influence their effect upon climate. However, Earth System and Chemical Transport Models typically assume dust aerosols to have a globally uniform composition, neglecting the regional variations in the mineralogy of the source. The omission of mineralogy impedes further understanding of the dust role in the Earth system. An on-going ERC Consolidator Grant entitled FRAGMENT attempts to fill in this gap. FRAGMENT combines field campaigns, new theory, remote spectroscopy and modeling to understand the global mineralogical composition of dust along with its effects upon climate. eFRAGMENT2 is designed to tackle the modelling activities of FRAGMENT during the 2nd year of the project. It will produce and analyze 1) dust data assimilation experiments with an ensemble-based dust data assimilation system using 2D and 3D observations, 2) global runs including dust radiative effects that account for the currently known regional variations in soil mineralogical composition, and 3) global runs including heterogeneous chemistry in dust surfaces. Such experiments would not be possible without appropriate access to tier-0 computing resources and the associated support by PRACE.

Project Title: SEISVIEW : SEISmic imaging by VIscoElastic full-Waveform inversion

Project Leader: Dr Vadim Monteiller, LMA-CNRS, France

Resource Awarded

  • 115 400 000 core hours on Marconi100 hosted by CINECA, Italy

Research Field: Earth System Sciences

Abstract

The proposed scientific program focuses on performing full-waveform inversion of a real exploration geophysics dataset at high frequency for 3D viscoelastic media for the first time ever in the academic world. Indeed, we believe that the spectacular progress over the last decade in geophysics and seismic-wave tomography imaging, namely the introduction of finite-frequency tomography and of the so-called sensitivity kernels in full-waveform imaging, as well as their practical use to solve 3D tomography problems for real cases and applications thanks in particular to high-performance parallel computing, can now be performed for the first time ever in the 3D viscoelastic case if given access to a large GPU cluster with very recent GPU hardware. This has never been done before in the academic world. We managed to get a very nice real dataset from the seismic exploration experiment, which we are thus ready to invert.

Project Title: QUBICC – The Quasi-Biennial Oscillation in a changing climate

Project Leader: Dr Marco Giorgetta, Max Planck Institute for Meteorology, Germany

Resource Awarded

  • 71 800 000 core hours on Piz Daint hosted by CSCS, Switzerland
  • HLST support

Research Field: Earth System Sciences

Collaborators

  • Marco Giorgetta, Max Planck Institute for Meteorology, Germany
  • Luis Kornblueh, Max Planck Institute for Meteorology, Germany
  • Ulrich Achatz, Goethe University Frankfurt, Germany
  • Manfred Ern, Forschungszentrum Jülich, Germany

Abstract

The tropical quasi-biennial oscillation (QBO) is one of the most prominent dynamical phenomena in the stratosphere. The theory stipulates that wave-meanflow interaction between vertically propagating waves and zonal jets creates the downward propagating easterly and westerly jets of the QBO. Existing simulations of the QBO in general circulation models (GCMs) rely on the parametrized convective heating as a source for resolved tropical waves and gravity wave parametrizations for sub grid scale gravity wave drag. Recent studies showed that the uncertainty originating from the parametrizations and their tuning effectively hinders the understanding of the full QBO cycle in the current climate and consequently obstructs the assessment of climate change effects on the QBO. We therefore propose a first direct simulation of the QBO in a deep convection resolving GCM that by construction is independent of parametrizations for convection and gravity waves. By comparison of analyses and the direct QBO simulations for current and future climate conditions we expect to understand the key factors that can change the QBO, and thus to overcome the impasse from the parametrized GCMs.

Project Title: kmMountains – Mountain Climate at the Kilometer-Scale Resolution

Project Leader: Dr Nikolina Ban, University of Innsbruck, Austria

Resource Awarded

  • 79 500 000 core hours on Piz Daint hosted by CSCS, Switzerland

Research Field: Earth System Sciences

Collaborators

  • Fabien Maussion, University of Innsbruck, Austria
  • Mathias Rotach, University of Innsbruck, Austria
  • Philipp Gschwandtner, University of Innsbruck, Austria

Abstract

Mountains are playing a major role in shaping the weather and climate of the world. They are among the most sensitive ecosystems to climate change and are experiencing more rapid changes in temperature than environments at lower elevations. However, the understanding of mountain climate and how it will change with further warming of the atmosphere is still very limited due to the sparse observational network and due to the coarse resolution of current climate models (12-50 kilometres in regional and >50 kilometres in global climate models), which are not able to properly represent the complex mountainous orography and processes related to them. In this project, we will use the COSMO climate model (COSMO-CLM) that is capable of using Graphics Processing Units (GPUs) thus providing a significant performance increase in comparison to its standard version, which runs on CPUs. The use of this model will enable us to assess the mountain climate at kilometre-scale resolution. The simulations will be performed with a horizontal grid spacing of 2.2 and 1.1 km over two mountainous regions for multi-decadal periods in the present and future climate. The main focus of our project is on two regions: the Himalayas and the adjacent Tibetan Plateau on the one hand and the European Alps, on the other hand, thus enabling us to transfer the knowledge from one region to another. The overarching goals of our proposal are to (i) better understand mountain climate and extreme events associated with mountains, (ii) to improve our models for the simulation of climate (and weather) over complex orography, and (iii) to better understand how mountainous areas will be affected by further warming of the atmosphere.

Project Title: Volcanic ash hazard and forecast

Project Leader: Dr Arnau Folch, Barcelona Supercomputing Center, Spain

Resource Awarded

  • 6 600 000 core hours on Joliot-Curie Rome hosted by GENCI at CEA, France
  • 32 400 000 core hours on Joliot-Curie (SKL) hosted by GENCI at CEA, France
  • HLST support

Research Field: Earth System Sciences

Collaborators

  • Leonardo Mingari, Spain
  • Sara Barsotti, Icelandic Meteorological Office (IMO), Iceland
  • Manuel Luzón, Icelandic Meteorological Office (IMO), Iceland
  • Laura Sandri, Istituto Nazionale di Geofisica e Vulcanologia (INGV), Italy
  • Antonio Costa, Istituto Nazionale di Geofisica e Vulcanologia (INGV), Italy
  • Beatriz Montesinos, Istituto Nazionale di Geofisica e Vulcanologia (INGV), Italy
  • Jacopo Selva, Istituto Nazionale di Geofisica e Vulcanologia (INGV), Italy
  • Matteo Cerminara, Istituto Nazionale Geofisica e Vulcanologia INGV), Italy
  • Federico Brogi, Istituto Nazionale Geofisica e Vulcanologia INGV), Italy
  • Tomaso Esposti-Ongaro, Istituto Nazionale Geofisica e Vulcanologia INGV), Italy

Abstract

Many parts of Europe are posed to volcanic hazards that can impact on regions close to the volcano (e.g. tephra fallout at Naples with 3 million people at risk from Vesuvius and Campi Flegrei) or even at continental scale (e.g. impacts from ash clouds on civil aviation like the massive shutdown during the 2010 Eyjafallajökull eruption in Iceland). Forecasting what will occur in the next hours when a volcano is erupting or quantifying potential impacts from a future eruption are relevant issues to aviation stakeholders and to civil protection agencies and governmental bodies. HPC plays a major role on making forecasts compatible with the time-space constraints of aircraft operations (emergency management scenarios and related urgent computing) and to perform physically-based modelling approaches, thereby reducing uncertainties on impacts and related economic loss estimations. This multi-year project aims at using HPC to increase the resolution of current operational model configurations by one order of magnitude and at overcoming the current limits of high-resolution physics-based Probabilistic Volcanic Hazard Assessments (PVHA). Outcomes will be shared with aviation and civil protection authorities in Italy and Iceland. High quality videos will be produced to disseminate results among the general public and potential users.

Project Title: TSU-CAST- TSUnami ForeCASTing

Project Leader: Prof. Manuel Jesus Castro Diaz, Universidad de Málaga, Spain

Resource Awarded

  • 30 000 000 core hours on Marconi100 hosted by CINECA, Italy

Research Field: Earth System Sciences

Collaborators

  • Jorge Macías Sanchez, Universidad de Málaga, Spain
  • Marc de la Asunción Hernández, Universidad de Málaga, Spain
  • Stefano Lorito, Istituto Nazionale di Geofisica e Vulcanologia (INGV), Italy
  • Manuela Volpe, Istituto Nazionale di Geofisica e Vulcanologia (INGV), Italy
  • Fabrizio Romano, Istituto Nazionale di Geofisica e Vulcanologia (INGV), Italy
  • Roberto Tonini, Istituto Nazionale di Geofisica e Vulcanologia (INGV), Italy
  • Jacopo Selva, Istituto Nazionale di Geofisica e Vulcanologia (INGV), Italy
  • José Manuel González Vida, Universidad de Málaga, Spain
  • Finn Løvholt, NGI, Norway
  • Steven John Gibbons, NGI, Norway; Lanucara Piero, CINECA, Italy
  • Fabrizio Bernardi, Istituto Nazionale di Geofisica e Vulcanologia (INGV), Italy

Abstract

Tsunamis may strike a coastal population within a very short amount of time. To effectively forecast and warn for tsunamis in the near-field, extremely fast simulations are needed. Until recently, such urgent tsunami simulations were practically infeasible. Using Graphical Processing Units (GPUs) opened a new avenue for performing Faster Than Real-Time (FTRT) tsunami simulations. The inherently large uncertainties, due to limited seismic and tsunami data availability soon after an earthquake occurrence, characterising near-field tsunami warning, can be then quantified through Probabilistic Tsunami Forecasting (PTF), using a very large number of FTRT simulations. Being PTF still experimental, a PTF workflow was designed in the ChEESE Center of Excellence for Exascale in Solid Earth, whose results will be tested in this project against past tsunami events to ensure PTF validation and calibration. Sensitivity testing oriented to PTF down-scaling to fit into day-by-day available resources will be also conducted. In particular, this project will allow explicit uncertainty quantification in tsunami warning operations, which are presently based on a worst-case oriented deterministic forecast despite the high-uncertainty regime. PTF combined with urgent computing resources will also allow more efficient post-disaster Civil Protection response.

Project Title: kmCLIM – Kilometer-resolution climate modeling on GPUs

Project Leader: Prof. Christoph Schär, Institute for Atmospheric and Climate Science – ETH Zürich, Switzerland

Resource Awarded

  • 68 000 000 core hours on Piz Daint hosted by CSCS, Switzerland

Research Field: Earth System Sciences

Collaborators

  • Marie-Estelle Demory, Institute for Atmospheric and Climate Science – ETH Zürich, Switzerland
  • Silje Soerland, Institute for Atmospheric and Climate Science – ETH Zürich, Switzerland
  • Christian Steger, Institute for Atmospheric and Climate Science – ETH Zürich, Switzerland
  • Jesus Vergara, Institute for Atmospheric and Climate Science – ETH Zürich, Switzerland
  • Roman Brogli, Institute for Atmospheric and Climate Science – ETH Zürich, Switzerland
  • Ruoyi Cui, Institute for Atmospheric and Climate Science – ETH Zürich, Switzerland
  • Christoph Heim, Institute for Atmospheric and Climate Science – ETH Zürich, Switzerland
  • Laureline Hentgen, Institute for Atmospheric and Climate Science – ETH Zürich, Switzerland
  • Li Shuping, Institute for Atmospheric and Climate Science – ETH Zürich, Switzerland
  • Daniel Regenass, Institute for Atmospheric and Climate Science – ETH Zürich, Switzerland
  • Christian Zeman, Institute for Atmospheric and Climate Science – ETH Zürich, Switzerland

Abstract

There is agreement in the scientific community regarding the important role of man-made greenhouse gases. Observations of the global climate system and projections by climate models agree regarding a warming and moistening of the atmosphere. However, despite this agreement, there are significant uncertainties about the future climate, and results from different climate models show considerable spread, even in terms of global-mean surface warming. One of the key modelling challenges is the representation of convective precipitation (e.g. from thunderstorms and rain showers) and convective clouds (e.g. stratocumulus and cumulus clouds). Due to the lack of adequate computational resolution, conventional climate models are unable to explicitly represent convective motions, and therefore use cloud parameterization schemes. Currently major efforts are underway towards refining the horizontal grid spacing of global and regional climate models to about 1 km. This development opens exciting prospects. In particular, it enables the explicit representation of deep convective and thunderstorm clouds, without the help of semi-empirical parameterizations. This allows for a more adequate representation of clouds, precipitation systems and extreme events. In the current project, we are exploiting a continental-scale climate modeling capability at a horizontal resolution of about 2 km. This resolution is about 10 to 50 times higher than in conventional climate models. The simulations will be conducted with a version of the COSMO model, which is able to run efficiently on emerging hardware architectures using Graphics Processing Units (GPUs). The respective climate modeling capability has been developed in a previous PRACE project, and has been used to conduct the first decade-long European-scale climate simulation at km-scale resolution (see http://crclim.ch/). Research will address two key issues of climate change: (1) We will investigate on European scales potential changes in the occurrence of thunderstorms and address severe weather events (e.g. heavy precipitation events, flash floods, wind storms, lightning, hail). The research will support the generation of physically-informed projections of the future occurrence of these extremes, and this will provide better guidance for impact assessment and climate change adaptation strategies. (2) We will address future changes in cloud cover over the tropical and subtropical Atlantic. The main motivation for this research is to reduce the uncertainties in global climate projections relating to cloud-radiative feedbacks. The research will assess to what extend cloud cover may decrease or increase in response to climate change (and thereby amplify or moderate global warming, respectively). The quest towards better understanding and projecting tropical cloud cover is highly essential, as the related uncertainties are considered one of the main sources of spread between different climate models. Preliminary results indicate that km-scale models have an excellent potential for these two purposes, and are able to yield a substantially improved representation of cloud and precipitation processes.

Engineering

Project Title: RockDyn – Prediction of combustion instabilities in liquid rocket engines

Project Leader: Dr Thomas Schmitt, CNRS, France

Resource Awarded

  • 44 000 000 core hours on Joliot-Curie Rome hosted by GENCI at CEA, France

Research Field: Engineering

Collaborators

  • Gabriel Staffelbach, CERFACS, France

Abstract

A combustion instability comes from the resonant coupling between the rate of unsteady heat release of the flame and the acoustic eigenmodes of the system. The early development of liquid propellant rocket engines during the 20th century has often led to large-scale instabilities with serious consequences. High frequency instabilities, corresponding to a transverse acoustic mode, still constitute a major problem in the development of liquid rocket motors, mainly because of the current inability to accurately predict their occurrence and, where appropriate, their frequency and their amplitude. The development of predictive methods for such instabilities is then of great importance for the industry. One objective of this work is then to assess the ability of high fidelity calculations to predict such instabilities in realistic configurations and to propose a suitable and reproducible methodology. The high geometrical and physical complexity of representative rocket engines, featuring tens to hundreds injectors operating at high pressure and with highly turbulent flames, requires the use of high performance computing (HPC). The second objective is to study the transition between stable and unstable situations in order to identify the mechanisms leading to instability to increase our scientific knowledge on liquid rocket engine instability as well as to help the development of reduced-order models.

Project Title: CLEANERFLAMES – CompLex thErmoAcoustic iNteraction mEchanism in spRay Flames in Low-nox Annular coMbustion chambErS

Project Leader: Dr Laurent Gicquel, CERFACS, France

Resource Awarded

  • 20 000 000 core hours on Joliot-Curie (SKL) hosted by GENCI at CEA, France

Research Field: Engineering

Collaborators

  • Davide Laera, CERFACS, France
  • Eleonore Riber, CERFACS, France
  • Gabriel Staffelbach, CERFACS, France
  • Varun Shastry, CERFACS, France
  • Ermanno Lo Schiavo, CERFACS, France

Abstract

This project is focused on the fundamental problem of combustion dynamics that has many practical implications in land-based gas turbines and aeroengines. Indeed, new corresponding combustors feature new architectures that reduce pollutant NOx emissions to comply with increasingly stringent regulations. However, these new designs and the essentially lean premixed mode they employ promote a resonant coupling between combustion and the burner acoustic modes. These combustion instabilities have many detrimental effects which lead in extreme cases to mechanical failure and a clear difficulty to bring to market these solutions. In terms of predictions, very few simulations consider the fact that most of the time fuel is injected as a spray. Furthermore, the huge computational cost is another obstacle for such studies in full annular systems where the triggering of different types of azimuthal modes (spinning, standing, slanted, mix) is still not fully understood. The present project aims at filling this gap of knowledge by performing high-fidelity Large Eddy Simulations of the spray flame dynamics in an annular combustor. The study will refer to experiments performed in the MICCA-spray annular rig (EM2C laboratory). The LES results will be used to fully understand the impact of the fuel injection, atomisation process and evaporation on the resonant coupling leading to instability and the mechanisms responsible of the mode type selection.

Project Title: Unveiling Turbulence-Radiation Interactions (TRI) in Participating Non-gray Media

Project Leader: Dr Rene Pecnik, Delft University of Technology, Netherlands

Resource Awarded

  • 35 000 000 core hours on Marconi100 hosted by CINECA, Italy

Research Field: Engineering

Collaborators

  • Simone Silvestri, Delft University of Technology, Netherlands

Abstract

The continuous demand to increase the efficiency of energy conversion systems and the productivity of process plants forces engineers and scientists to use fluids at increasingly higher pressures and temperatures. For instance, to increase the thermal efficiency of power plants, engineers are currently developing a thermodynamic power cycle that operates with carbon-dioxide at pressures and temperatures high enough to exceed the critical point. Another example where pressures and temperatures of fluids continuously increase is in the development of more powerful rocket engines. The idea of engineers is to use rocket fuels at supercritical conditions not only to increase fuel mixing with the oxidizer but also to cool the rocket engine using the fuel before it is injected into the combustion chamber. At these high temperatures, radiation is the most important heat transfer mechanism. In addition, CO2 , H2O and CH4 strongly “participate” in radiative heat transfer, i.e. they emit and absorb thermal radiation at large rates. Therefore, being able to predict the impact of radiative heat transfer on the overall heat transfer process is of vital importance to successfully realize these new engineering applications. Unfortunately the lack of understanding of the turbulence-radiation coupling, especially at large optical depths, leads to the misprediction of most important quantities that govern fluid flow and heat transfer. With this project we aim to advance the knowledge of this complex phenomenon and lay the basis for the construction of accurate models to be used in engineering applications by performing detailed simulation of coupled convection and radiation in high temperature, high pressure turbulent participating flows.

Project Title: DEBRIS – Microscopic Insights on the Physics of Debris Flow Through Interface-Resolved Simulations

Project Leader: Dr Francesco Picano, University of Padova, Italy

Resource Awarded

  • 20 000 000 core hours on Joliot-Curie (KNL) hosted by GENCI at CEA, France

Research Field: Engineering

Collaborators

  • Stefano Lanzoni, University of Padova, Italy
  • Luca Brandt, Royal Institute of Technology, Sweden
  • Pedro Costa, University of Iceland, Iceland

Abstract

This project aims to accurately simulate debris flows in different regimes. Debris flows are fast, gravity induced, flows of a sediment-liquid mixture which often occur in natural channels present on mountain slopes. Such movements can reach velocities of tens of meters per second mobilizing a large mass of sediment and mud and representing a serious natural hazard. The most peculiar aspect is the high mobility of such dense flows (solid volume fraction until 50%) which can move even with a 3% slope. Their mechanical behaviour still presents several unclear aspects since we deal with a dense, highly inertial, turbulent multiphase flows where different stress sources simultaneously act, e.g. due to fluid viscosity, grain collisions and turbulence mixing. Depending on the local conditions, their relative importance results in strongly varying macroscopic behaviours. As laboratory experiments cannot provide full access to all details of the flow, we propose here to use interface-resolved direct numerical simulations and study, for the first time, how the macroscopic dynamics depends on the local microstructrure. We will provide an unprecedented view entirely describing the interaction between sediments and fluid. This dataset will provide the link from the microscopic dynamics to the macroscopic models needed for applications.

Project Title: R3B – Roughness in Rotating and Classical Rayleigh-Bénard turbulence

Project Leader: Prof. Detlef Lohse, University of Twente, Netherlands

Resource Awarded

  • 50 000 000 core hours on Joliot-Curie Rome hosted by GENCI at CEA, France

Research Field: Engineering

Collaborators

  • Roberto Verzicco, Univ. of Tor Vergata, Italy
  • Richard Stevens, University of Twente, Netherlands
  • Chong Ng, University of Twente, Netherlands
  • Alexander Blass, University of Twente, Netherlands
  • Pieter Berghout, University of Twente, Netherlands
  • Martin Assen, University of Twente, Netherlands
  • Kai Leong Chong, University of Twente, Netherlands
  • Qi Wang, University of Twente, Netherlands
  • Robert Hartmann, University of Twente, Netherlands

Abstract

Turbulent convective flows over rough surfaces are ubiquitous in engineering and geophysical flows. Examples include convective flows in the atmosphere and in oceans, where the ground, sea bed, and ocean floor are generally not smooth. Rayleigh–Bénard convection (RBC), a layer of fluid heated from below and cooled from above, serves as an idealised model for the study of turbulent convective flows in general. While RBC with smooth plates has been investigated extensively, rough-surface RBC has been studied much less due to significant challenges in both experiments and direct numerical simulations (DNS). For simulations, it is notoriously difficult to simulate turbulent RBC with wall roughness, because of the special handling of irregular boundaries and correspondingly much more computation resources are needed for rough-surface RBC simulations. In this project we will study turbulent RBC with rough surfaces. We will seek to understand how the presence of roughness, which is closer to the real roughness in nature and engineering applications, can influence the long living coherent structures in highly turbulent RBC. Furthermore, we shall address the influence of rotation on the heat transport in rough-surface RBC to better understand convective flows where rotation is inevitable, such as convection in the Earth’s core.

Project Title: FlowCDR – Flow control using convergent-divergent riblets, a type of bio-inspired micro-scale surface patterns

Project Leader: Dr Jian Fang, STFC Daresbury Laboratory, United Kingdom

Resource Awarded

  • 60 000 000 core hours on Hawk hosted by GCS at HLRS, Germany

Research Field: Engineering

Collaborators

  • Shan Zhong, University of Manchester, United Kingdom
  • Charles Moulinec, STFC Daresbury Laboratory, United Kingdom
  • Tongbiao Guo, University of Manchester, United Kingdom

Abstract

Inspired by biology (see Figure 1), it is found that the convergent-divergent riblets (CDR) with spanwise heterogeneity could induce large-scale streamwise vortices (LSSV) across the boundary layer, and improve the quality of the flow in the boundary layer. This phenomenon is of great importance to both theoretical research and industrial applications. Especially, a recent experiment reported the CDR could reduce the friction-drag in a pipe flow, despite the LSSV would normally enhance the momentum exchange within the boundary layer and lead to the increase of friction-drag. This phenomenon is of great interest, as it could be related to the nonlinear mechanism of turbulence (e.g. cancellation of turbulence), and it also indicates the possibility of achieving reduction of friction-drag and suppression of flow separation at the same time. The present project proposes to investigate the turbulent boundary layer control with CDR at moderate to high Reynolds numbers to tackle the reduction of friction-drag observed in the experiment. Based on the analysis of the DNS data, the mechanism of drag reduction by CDR will be clarified. On this basis, the project is going to further explore the CDR control in flow with separation to address the feasibility of achieving reduction of friction-drag and pressure-drag at the same time. Furthermore, the project is going to study the CDR control is high-speed flows, due to its advantage of relatively small scale in applications and less interference with the main flow. By the end of the project, the mechanism of CDR control and the feasibility of its application in many engineering scenarios will be delivered.

Project Title: FULLEST – First fUlL engine computation with Large Eddy SimulaTion

Project Leader: Dr Thomas Quirante, AKIRA, France

Resource Awarded

  • 31 600 000 core hours on Joliot-Curie (SKL) hosted by GENCI at CEA, France

Research Field: Engineering

Collaborators

  • Jérôme Dombard, CERFACS, France
  • Carlos Pérez Arroyo, CERFACS, France
  • Stéphane Richard, Safran HE, France
  • Dimitrios Papadogiannis, Safran Tech, France
  • Benjamin Martin, CERFACS, France
  • Florent Duchaine, CERFACS, France

Abstract

The optimization of aviation propulsion systems using computational fluid dynamics is key to increase their efficiency and reduce pollutant and noise emissions. The increase of computing power allows nowadays, to perform unsteady high-fidelity computations of the different components of a gas turbine. However, these simulations are often made independent from each other and they only share average quantities at interfaces. For example, the temperature of the turbine depends on the unsteady burnt gases leaving the combustor. Predicting the lifetime of the turbine within 50% accuracy requires to predict the temperature of the blades within a range of 25K. Future optimizations require an unsteady coupling between all major components of a propulsion system, which is only possible with HPC. The challenges of such computations are the variety of flow physics (different Reynolds numbers, Mach numbers, rotating flows, combustion) and the different intrinsic stabilities of each component (surge in the compressor and thermoacoustic instabilities in the combustor) and its potential coupling. This contribution proposes to develop a methodology and carry out a Large-Eddy simulation of a 360° gas turbine representative of current engines, hence generating an accessible on-demand data-base that could be used to validate lower order methods.

Project Title: HIFI-CoSep – HIgh FIdelity simulation of a Corner Separation for RANS modeling improvement

Project Leader: Mr Jean-François Boussuge, CERFACS, France

Resource Awarded

  • 22 000 000 core hours on Joliot-Curie Rome hosted by GENCI at CEA, France

Research Field: Engineering

Collaborators

  • Marc Montagnac, CERFACS, France
  • Jean-François Monier, CERFACS, France

Abstract

The HIFI-CoSep project is part of the European project HIFI-Turb. Its main objective is to provide the terms of the turbulent kinetic energy budget from very high-fidelity simulations and use it to tune accurately turbulence models with a deep learning approach. The budget terms need to be provided for complex, three-dimensional and highly vortical flows representative of industrial applications, such as corner separation. Given their complexity, such flows are computationally expensive. Given their cost, for a wall-resolved LES with a precise control of the inlet conditions, these simulations necessitate an HPC approach. The simulation to be done is the Wing/Body Junction with Separation from the ERCOFTAC classic database. Although classical, this case presents the complexity needed. It must be realised with wall- resolved LES to have the right amount of precision when extracting the budget. Currently, RANS simulations, based on turbulence models derived from canonical flows analysis, are not able to predict correctly the corner separation flows. The major expected outcome of the HIFI- Turb project, in which this project is included, is a drastic improvement of the RANS simulations predictability for flows representative of industrial applications, and thus improve the conception phase for industrials, which leads to more reliable and less consuming planes.

Project Title: BIMI – Bubble dynamics from nanoscale Inception to Macroscale hydrodynamic Interaction

Project Leader: Prof. Carlo Massimo Casciola, Univerisity of Rome La Sapienza, Italy

Resource Awarded

  • 35 000 000 core hours on Marconi100 hosted by CINECA, Italy

Research Field: Engineering

Collaborators

  • Paolo Gualtieri, Università di di Roma La Sapienza, Italy
  • Francesco Battista, Università di di Roma La Sapienza, Italy
  • Mirko Gallo, Università di di Roma La Sapienza, Italy
  • Marco Bussoletti, Università di di Roma La Sapienza, Italy

Abstract

Nucleation is a complex multiscale problem representing the precursor of phase change. Among the nucleation problems, this project addresses vapor bubble formation. After nucleating, vapor nuclei locally appear in regions of low pressure. When the flow transports them in a region with higher pressure, they suddenly become unstable and collapse. The collapse comprises large bubble deformation and topological changes, shockwave emission and propagation through the liquid, phase transition to and from supercritical conditions, and intense pressure and temperature peaks. These effects are considered the main cause of damages observed on the ship propellers, hydraulic turbines, diesel engines. Cavitation is also exploited as a positive source of damage in different areas, e.g. in medicine shock wave lithotripsy, it is used to comminute kidney stones with acoustic waves and high intensity focused ultrasound for tumor treatment. In biochemistry, the vorticity induced during the end of bubble collapse enhances mixing. Manipulation of cavitation nuclei is employed in drugs and genetic material delivery. The crucial issue, and the important challenge, is to obtain quantitative information on all the different aspects involved in cavitation. An appropriate investigation down to the smallest length and time scale is needed in order to capture all the macroscopic effects. The novelty of the proposal is represented by a self-consistent therodynamical description of the nucleation process, ranging from nanoscale phenomena associated to the phase change inception up to the micro/macroscopic scales where the hydrodynamical coupling with an external flow might occur.

Project Title: High-fidelity Simulations of a Three-Dimensional Double Diffuser

Project Leader: Prof. Charles Hirsch, NUMECA, Belgium

Resource Awarded

  • 50 000 000 core hours on Joliot-Curie Rome hosted by GENCI at CEA, France

Research Field: Engineering

Collaborators

  • Charles Hirsch, NUMECA, Belgium
  • Dr. Kunal Puri, NUMECA, Belgium
  • David Gutzwiller, NUMECA USA, Inc., United States
  • Oriol Lehmkuhl, Barcelona Supercomputing Center, Spain

Abstract

It is widely acknowledged that one of the most significant challenges in applied fluid dynamics is a lack in the understanding and prediction of turbulent dependent features in particular in presence of separation. This proposal is associated to the EU-H2020 project HiFi-TURB which started in July 2019, with the objective to develop new turbulence models for separated flows, based on high-fidelity DNS data and their subsequent analysis by Artificial intelligence and big data methodologies. The present objective of generating DNS data for the double diffuser is among the several configurations representative of separated flows. Achieving the HiFi-TURB objectives will have major impacts on environmental objectives, as it offers the potential of reducing energy consumption of aircraft, cars, and ships, with consequent reduction in emissions and noise. Providing improved turbulence models for the aeronautical industry, with the ability to cover the physical modelling of separated and complex flow configurations with a high degree of confidence and reliability, will have an enormous impact on the whole design cycle, and could mark a historical breakthrough in all flow-related fields of technology, due to a significantly improved predictive accuracy, at the low cost of RANS-based modelling. The financial consequences would likely reach billions of euros in savings of time-to-market and cost of the whole aircraft-design chain.

Project Title: ESiLaCS – Electromagnetic Simulations of Large and Complex Structures

Project Leader: Prof. Franco Moglie, Università Politecnica delle Marche, Italy

Resource Awarded

  • 10 000 000 core hours on Joliot-Curie (KNL) hosted by GENCI at CEA, France

Research Field: Engineering

Collaborators

  • Valter Mariani Primiani, Universita Politecnica delle Marche, Italy
  • Luca Bastianelli, Universita Politecnica delle Marche, Italy
  • Salvador Gonzalez Garcia, Universidad de Granada, Spain
  • Amelia Rubio Bretones, Universidad de Granada, Spain
  • Rafael Gomez Martin, Universidad de Granada, Spain
  • Mario Fernandez Pantoja, Universidad de Granada, Spain
  • Luis Manuel Diaz Angulo, Universidad de Granada, Spain
  • Miguel Ruiz Cabello Nuñez, Universidad de Granada, Spain
  • Gabriele Gradoni, University of Nottingham, United Kingdom
  • Sendy Phang, University of Nottingham, United Kingdom
  • David Thomas, University of Nottingham, United Kingdom
  • Stephen Greedy, University of Nottingham, United Kingdom
  • Chris Smartt, University of Nottingham, United Kingdom

Abstract

This project brings together researchers in electromagnetic and stochastic computational techniques. Many researchers of the team are involved in the solution of electromagnetic compatibility problems, where incoherent radiators, semi coherent emitters and complex devices are quantified. Usually, the involved geometry is large and may have highly complexity in field pattern. Moreover, chaotic structures are investigated and the results can be obtained only as an ensemble average of simulations by changing geometrical parts or sources. Three dimension simulations of complex sources in complex environments require Tier-0 machines. All the participants of this team have a background in the parallel computation. The group of Ancona developed an FDTD code for the simulation of reverberation chambers; the group of Granada developed “UGRFDTD”, a general purpose (EMC-oriented) state-of-the-art FDTD solver. We participated to previous PRACE projects and domestic calls. We will use the same computer code of the previous projects: “CSSRC – Complete statistical simulation of reverberation chamber”, approved during the PRACE 7th Regular Call for the year 2013- 2014; “ASOLRC – Advanced simulation of loaded reverberation chambers” approved during the PRACE 9th Regular Call for the year 2014-2015; “SREDIT – Simulations of Radiated Emissions in Densely Integrated Technologies” approved during the PRACE 13th Regular Call for the year 2016-2017; “ESECELS – Electromagnetic Simulations of Extremely Complex and Electrically Large Structures” approved during the PRACE 17th Regular Call for the year 2018-2019. Our codes are capable to simulate different geometries as set of stirrer angles in the reverberation chamber and complex sources for the propagation of the stochastic noise emissions. The code of Ancona was optimized for the FERMI and Marconi-KNL architectures during all the previous PRACE projects and the code of Granada was optimized for Marconi-KNL architecture during the PRACE 13th and 17th Regular projects. The Ancona code is mainly divided in three modules: 1) an electromagnetic time domain solver; 2) a fast Fourier transform; 3) a statistical module to obtain the cumulative results. All the modules were previous optimized for high-performance parallel computers using hybrid method (MPI and OpenMP) and they was used successfully in the previous PRACE projects. The availability of a code, that solves the previous three steps in a unique job, makes the simulations very appealing. Moreover, the availability of an optimized simulation code will give the results in short time avoiding long measurement campaigns. The team was a part of the group of the COST Action IC1407, that began in April 2015 and ended in April 2019. In particular, the works of WG1: numerical methods for addressing the propagation of stochastic fields and WG3: equivalent models of noise sources. COST project provided financial support to travel and to make the group very close-knit. Previous PRACE projects provided the computer access to work togheter. Not all the participants are mainly working in the EMC topics, they are mathematicians and physicists working on the more general topic of chaotic systems making this project multidisciplinary.

Project Title: MAPOWIND – Maximising the power output of large-scale offshore wind farms with turbulence-resolving simulations

Project Leader: Dr Sylvain Laizet, Imperial College London, United Kingdom

Resource Awarded

  • 46 000 000 core hours on Joliot-Curie Rome hosted by GENCI at CEA, France

Research Field: Engineering

Collaborators

  • Rafael Palacios, Imperial College London, United Kingdom
  • Amy Hodgkin, Imperial College London, United Kingdom
  • Arturo Munoz-Simon, Imperial College London, United Kingdom
  • Andrew Wynn, Imperial College London, United Kingdom

Abstract

In recent years, the offshore wind industry has grown significantly, and is still continuing to expand worldwide. The world market for offshore wind is estimated to reach £55 billion by 2050. The UK currently leads the world in both installed and planned offshore wind projects, with 36% of the global market, with more than 1,800 fixed offshore wind turbines. The EU 2030 Wind energy vision calls for a technological paradigm shift to enable an order of magnitude more power with only 100% more wind turbines by 2030. This cannot be achieved without a better understanding of the turbulence around wind turbines and without optimised control strategies based on accurate simulations of wind farms during operations. There is therefore a clear need for reliable physics-based simulation methods that can faithfully replicate realistic scenarios during operational conditions. These tools are called wind farm simulators (WFS) and they heavily rely on supercomputers. A distinct advantage of WFS by comparison to wind tunnel experiments is the possibility of conducting studies at full scale, during operation. The main goal of this project is to optimise the power output of offshore wind farms using advanced control strategies at farm and turbine levels for various operational conditions. At the end of the project, we will be able to provide guidelines to wind farm operators so that they can implement various control strategies to maximise the power output of large-scale wind farms.

Project Title: DODICOS

Project Leader: Prof. Cristian Marchioli, Università degli Studi di Udine, Italy

Resource Awarded

  • 10 000 000 core hours on Joliot-Curie (KNL) hosted by GENCI at CEA, France

Research Field: Engineering

Collaborators

  • Arash Hajisharifi, Università degli Studi di Udine, Italy
  • Pejman Hadi sichani, Università degli Studi di Udine, Italy
  • Francesco Zonta, TU Wien, Austria

Abstract

Double diffusion is a mixing process driven by the difference in the molecular diffusivities of two scalar fields. When a fluid layer experiences an unstable gradient of the slowly-diffusing scalar and a stable gradient of the rapidly-diffusing scalar, a common situation within the stratified interior of the ocean, a convective instability known as fingering convection can occur. In many cases, e.g. buoyant river outflows, fingering convection is also subject to shear. The resulting flow is crucial for ocean mixing phenomena, one example of great practical importance being the transport of pollutants from coastal outfalls. Accurate numerical simulations are an essential tool to improve current physical understanding of Double-Diffusive fingering Convection (DDC) in shear flow. This proposal aims to perform a campaign of large-scale simulations to describe the effect of shear on DDC fingering, based on an innovative simulation framework specifically developed to this problem. The framework is based on numerical solution of the exact advection-diffusion equations of the scalars that produce the fingering, and involves the description of phenomena spanning a wide range of spatial and temporal scales: This requires highly-resolved grids and high-performance parallel computing infrastructures. The simulations will provide crucial information about DDC in shear flows by exploring fingering dynamics under different types of boundary conditions (not applicable in experiments, yet much closer to real flow instances), paving the way for an improved understanding of transfer mechanisms (e.g. of salinity) in the oceanic mixing layer.

Fundamental Constituents of Matter

Project Title: GRaSPT – Gravitational Radiation from Strong Phase Transitions

Project Leader: Dr David Weir, University of Helsinki, Finland

Resource Awarded

  • 47 000 000 core hours on Hawk hosted by GCS at HLRS, Germany

Research Field: Fundamental Constituents of Matter​

Collaborators

  • Mark Hindmarsh, University of Helsinki, Finland
  • Kari Rummukainen, University of Helsinki, Finland
  • Daniel Cutting, University of Sussex, United Kingdom
  • Pierre Auclair, Paris Diderot University, France
  • Danièle Steer, Paris Diderot University, France
  • Chiara Caprini, Paris Diderot University, France

Abstract

Recently, a new tool for exploring the early universe has been receiving a great deal of attention, namely the “ripples in spacetime” termed gravitational waves. In the past couple of years we have used them to directly observe mergers of black holes and neutron stars for the first time. Once produced, gravitational waves do not interact with anything else, so they can provide a window not only into astrophysical processes, but also into the physics of the early universe. With gravitational waves we can see back to a time when the universe was still optically opaque. There are therefore many exciting things that can be seen with gravitational wave detectors. Our project concerns cosmological sources of gravitational waves on longer wavelengths than we can detect on Earth. The European Space Agency will launch a space-based detector in 2034, termed LISA. Since the detector arms can be many times longer in space than on Earth, the LISA mission is well placed to see gravitational waves produced around the time the Higgs boson itself ‘turned on’. With this PRACE allocation, we will explore the violent aftermath of the processes through which the Higgs may have turned on. It may have set up sound waves in the hot plasma of the early universe, and those sound waves will eventually stir up turbulence. Exactly how they would do so is an important open research question, which our simulations seek to answer. The results will have implications for what the LISA mission can detect.

Project Title: Dissipative dynamics in fermionic superfluids

Project Leader: Dr Gabriel Wlazłowski, Warsaw University of Technology, Poland

Resource Awarded

  • 85 300 000 core hours on Piz Daint hosted by CSCS, Switzerland

Research Field: Fundamental Constituents of Matter​

Collaborators

  • Daniel Pecak, Warsaw University of Technology, Poland
  • Aurélien Sourie, Université Libre de Bruxelles, Belgium
  • Piotr Magierski, Warsaw University of Technology, Poland
  • Marco Antonelli, Nicolaus Copernicus Astronomical Centre of the Polish Academy of Sciences, Poland
  • Marek Tylutki, Warsaw University of Technology, Poland
  • Matthew Barton, Warsaw University of Technology, Poland
  • Bulgac Aurel, University of Washington, United States
  • Nicolas Chamel, Université Libre de Bruxelles, Belgium
  • Kazuyuki Sekizawa, Niigata University, Japan
  • Andrea Barresi, Warsaw University of Technology, Poland
  • Klejdja Xhani, Newcastle University, United Kingdom
  • Nikolaos Proukakis, Newcastle University, United Kingdom
  • Chunde Huang, Washington State University, United States
  • Janusz Oleniacz, Warsaw University of Technology, Poland
  • Brynmor Haskell, Nicolaus Copernicus Astronomical Centre of the Polish Academy of Sciences, Poland
  • Giacomo Roati, CNR, Italy
  • Francesco Scazza, CNR, Italy
  • Ibrahim Abdurrahman, University of Washington, United States
  • Miroslaw Kupczyk, Polish Academy of Sciences IBCh, Poland
  • Bugra Tuzemen, Warsaw University of Technology, Poland
  • Andrzej Makowski, Warsaw University of Technology, Poland
  • Konrad Kobuszewski, Warsaw University of Technology, Poland
  • Michael Forbes, Washington State University, United States
  • Kenneth Roche, Pacific Northwest National Laboratory, United States
  • Khalid Hossain, Washington State University, United States
  • Saptarshi Sarkar, Washington State University, United States

Abstract

Understanding the origin of dissipation and subsequently its control represent a backbone of quantum technologies. At the same time proper description of dissipative process is a major challenge for many-body physics, especially in the case of strongly interacting systems. Within this project we plan to investigate how dissipation arises in fermionic superfluids. At first glance, this may seem strange since viscosity for superfluid systems vanishes and thus flows should be dissipationless, without energy losses. This is indeed the case, provided that the superflow does not exceed some critical value. For flows with velocity exceeding the critical value quantum mechanical dissipative processes, other than viscosity, set in. A typical example is superfluid helium flowing through constrictions or channels: if the flow rate exceeds certain value then a so-called phase slippage process is activated, which removes energy from the superflow in the form of quantum vortices. The project titled “Dissipative dynamics in fermionic superfluids” focuses on numerical investigation of dissipative dynamics in two physical systems: ultracold atomic gases and neutron star crusts. Although seemingly very different, both are described by remarkably similar microscopic theories and share similar superfluid properties. Simulations for the cold atomic systems will focus on dissipation in an atomic Josephson junction. This study is motivated by rapid development in cold-atom technology such as atomtronics, which are currently limited by many open unknowns concerning the transition from superfluid to dissipative dynamics. Comparing numerical simulation with experimental data will allow us not only to gain deeper insight into dissipative phenomena in a superfluid environments, but also to test the predictive power of the theoretical model. Experimental validation against terrestrial systems, like ultracold atomic gases, is crucial for the next step of this project which is application of the model to neutron stars. As result we plan to provide microscopic inputs for effective models of the neutron star crust – a system that cannot be studied experimentally. These results will contribute to European Cost Action project PHAROS that aims at the modelling of transport phenomena in neutron stars during or after their formation, accounting for superfluidity and superconductivity. The outcomes will be pioneering in the sense that they will be performed using a fully microscopic approach based on the self-consistent time-dependent density functional theory. Combining derived recently high quality energy density functionals with leadership PRACE Tier-0 computing systems will result with the most advanced theoretical description of superfluid dynamics which can be presently implemented in realistic calculations.

Project Title: JOREK; Non-Linear MHD simulations of tokamak plasmas for validation and implications for JT-60SA and ITER

Project Leader: Dr Shimpei Futatani, Universitat Politecnica de Catalunya, Spain

Resource Awarded

  • 32 600 000 core hours on MareNostrum 4 hosted by BSC, Spain

Research Field: Fundamental Constituents of Matter​

Collaborators

  • Stanislas Pamela, Culham Centre for Fusion Energy, United Kingdom
  • Guido Huijsmans, CEA, France
  • Shimpei Futatani, Universitat Politècnica de Catalunya, Spain
  • Carlos Soria del Hoyo, Universidad de Sevilla, Spain
  • Marta Gurca, Institute of Plasma Physics and Laser Microfusion, Poland

Abstract

The project is dedicated to the nuclear fusion physics research in close collaboration with existing experimental fusion devices and the ITER organization which is an huge international nuclear fusion R&D project for the future energy production. The nuclear fusion on the earth requires the very high temperature ionized particles which can be confined by strong magnetic fields. This is essential, because no material can be sustained against such high temperature reached in a fusion reactor. One of the key issues in nuclear fusion research is the handling of the output power onto the plasma-facing components. Uncontrolled MHD (MagnetoHydroDynamics) instabilities may cause fast, transient energy exhausts from the plasma, that could potentially erode/melt those plasma facing components. The JOREK code is performed for an improved physics understanding of these MHD instabilities and their control in order to provide more accurate predictions for future devices like ITER. This requires high resolution simulations approaching as much as possible realistic experimental conditions and plasma parameters. These large scale simulations can only be executed on Tier-0 resources. There is currently strong pressure from the European and international fusion communities for JOREK to be validated against experiments and produce predictions for ITER before its operation.

Project Title: RadLas – Radiation sources from laser-matter interactions

Project Leader: Dr Marija Vranic, Instituto Superior Tecnico, Portugal

Resource Awarded

  • 30 100 000 core hours on MareNostrum 4 hosted by BSC, Spain

Research Field: Fundamental Constituents of Matter​

Collaborators

  • Bertrand Martinez, Instituto Superior Tecnico, Portugal
  • Rui Torres, Instituto Superior Tecnico, Portugal
  • Oscar Amaro, Instituto Superior Tecnico, Portugal
  • Thomas Grismayer, Instituto Superior Tecnico, Portugal
  • Ricardo Fonseca, Instituto Superior Técnico, Portugal

Abstract

The present work is focused on laser-plasma interactions at extreme intensities. The research direction itself is a bridge between the strong-field quantum electrodynamics and the physics of laser-matter interaction. On one hand, we have the methods traditionally developed in plasma physics, that can successfully model large an extensive amount of particles and their nonlinear interaction. However, these tools are made to deal with classical dynamics, and this in itself is quite a complex task, sometimes demanding an efficient use of the largest supercomputers in the world, with a million nodes working in parallel to simulate the relevant processes. On the other hand, the particle interaction at extreme intensities adds an extra degree of complexity into the story. If the electric field of the laser is strong enough, the interaction may become quantum-dominated. First quantum processes that take place are hard X-ray and Gamma-ray photon emission, and electron-positron pair production. We live in the exciting times, because there are several laser facilities under construction (e.g. Extreme Light Infrastructure, Apollon, and Facet II) that will be able to access extreme regimes yet unexplored. Providing high-fidelity modelling is essential both for planning and interpreting these near-future experiments. Besides supporting the fundamental science, there is a strong potential for applications for the findings of this project. It was recently shown that hard X-rays produced from intense laser-plasma interactions can be used as compact sources for high-contrast imaging of biological and industrial samples. These sources are particularly suitable for imaging of biological samples, because they are sensitive to small changes in densities and provide images of much better quality than the X-rays currently in use for medical diagnostics. They deliver high brilliance from a much smaller setup than existing synchrotron facilities, at a fraction of the cost. Further study of plasma-based radiation sources can have overarching benefits, ranging from fundamental science to appplications in day-to-day life.

Project Title: Lattice QCD master field simulations at physical quark masses

Project Leader: Prof. John Bulava, CP3-Origins, University of Southern Denmark, IMADA, Denmark

Resource Awarded

  • 60 000 000 core hours on SuperMUC hosted by GCS at LRZ, Germany

Research Field: Fundamental Constituents of Matter​

Collaborators

  • Anthony Francis, CERN, Switzerland
  • Antonio Rago, University of Plymouth, United Kingdom
  • Martin Lüscher, CERN and Albert Einstein Institut (Bern), Switzerland
  • Patrick Fritzsch, CERN, Switzerland

Abstract

This project explores a novel approach to lattice simulations of the strong nuclear force (lattice QCD) that circumvents several difficulties currently plaguing the state-of-the-art. These ‘master field’ simulations enable larger volumes and finer lattice spacings by spatially averaging local observables evaluated on a single (or a few) representative field configurations. Accumulating statistics in this manner bypasses the infamous topology-freezing issue present in conventional simulations and may offer further opportunities of reducing the critical slowing down of the simulation algorithms near the continuum limit. With the 60 million SuperMUC core-hr requested here, the first master field simulations with dynamical up, down, and strange quarks will be performed at quark masses approaching and including the physical values. Simulation volumes in the range of L = 9-18 fm will enable a first determination of the inclusive rate R(e + e – → hadrons) above inelastic thresholds directly from lattice QCD, which has ramifications for the muon anomalous magnetic moment as well as hadron excitations. High-performance computing resources are necessary for these first large-volume master field simulations, which are enabled by recent improvements in the scalability and stability of lattice QCD simulation algorithms. Complimentary recent advances in calculating scattering amplitudes require large volumes and will be employed here for the first time.

Project Title: NeatQCD – Nucleon structure at the precision frontier using twisted mass lattice QCD

Project Leader: Dr Giannis Koutsou, The Cyprus Institute, Cyprus

Resource Awarded

  • 76 000 000 core hours on Marconi100 hosted by CINECA, Italy

Research Field: Fundamental Constituents of Matter​

Collaborators

  • Constantia Alexandrou, University of Cyprus, Cyprus
  • Jacob Finkenrath, The Cyprus Institute, Cyprus
  • Simone Bacchio, The Cyprus Institute, Cyprus
  • Kyriakos Hadjiyiannakou, University of Cyprus, Cyprus
  • Ferenc Pittler, The Cyprus Institute, Cyprus
  • Davide Nole, The Cyprus Institute, Cyprus
  • Florian Manigrasso, University of Cyprus, Cyprus
  • Antonino Todaro, University of Cyprus, Cyprus
  • Shuhei Yamamoto, The Cyprus Institute, Cyprus
  • Karl Jansen, DESY, Germany

Abstract

The proton is particularly important in understanding the fundamental properties of matter since, being a stable particle, it can be studied experimentally. Notably, low-energy, high-intensity experiments being conducted at MAMI in Mainz, as well as Jefferson Laboratory and FermiLab in the US are providing precision results on proton structure that may reveal new physics through small discrepancies in the Standard Model (SM). For this precision frontier of particle physics, a major challenge is to determine accurately the contributions due to the strong interaction component of the Standard Model, governed by the theory of Quantum Chromodynamics (QCD). The only formalism that allows us to compute the properties of the proton and its partner the neutron (collectively called nucleons) starting directly from the QCD Lagrangian is the lattice QCD formulation. Lattice QCD has seen tremendous progress in the past years, with large-scale simulations now able to access quantities in the precision frontier of nucleon structure. The goal of this two-year project is to compute, to high precision, nucleon structure observables in this regime using state-of-the-art lattice QCD ensembles, simulated using two degenerate light, strange, and charm twisted mass fermions with masses tuned to their physical values. In particular, we target observables that can probe physics beyond the Standard Model (BSM), including the nucleon tensor and scalar charges, the proton charge radius, and the neutron electric dipole moment. Tier-0 supercomputers, such as the Marconi successor in CINECA targeted in this proposal, are mandatory for such high precision, large scale calculations. In particular, our analysis program, which has been improved continuously during the past five years, relies on large scalable parallel systems of GPUs, that can only be delivered via large allocations such as PRACE.

Project Title: MLHVP Multi-Level measurement of the Hadron Vacuum Polarization in Lattice QCD

Project Leader: Prof. Leonardo Giusti, University of Milan Bicocca, Italy

Resource Awarded

  • 40 000 000 core hours on JUWELS hosted by GCS at FZJ, Germany

Research Field: Fundamental Constituents of Matter​

Collaborators

  • Mattia Dalla Brida, University of Milano Bicocca, Italy
  • Tim Harris, University of Milano Bicocca, Italy
  • Michele Pepe, Istituto Nazionale Fisica Nucleare (INFN), Italy

Abstract

The Higgs recently discovered at LHC was the only missing piece of the Standard Model. Today it explains results of all experiments conducted in laboratories on a huge variety of processes in the electroweak and strong interaction sectors. Yet there are astrophysical evidences and theoretical arguments suggesting that the Standard Model may be an effective low energy description of a more fundamental theory. Experiments performing precision measurements at low energies of quark flavour physics, anomalous magnetic moments, etc. may give access to higher energy scales than direct particle production and/or put fundamental symmetries to test. At present there is a discrepancy of about 4 standard deviations between the direct measurement of the anomalous magnetic moment a_mu of the muon and its Standard Model value as evaluated from experimental data such as the R ratio (e^+ e^- –> hadrons). The E989 experiment at FNAL is expected to reduce the error on a_mu by a factor 4 by the end of 2020, when also the E34 at J-PARC may start operations. In a couple of years, a_mu may be the first observable deviating from its SM value by more than 5 standard deviations. The theoretical interpretation of all these experimental data will need non-perturbative calculations with accuracies far beyond the state of the art. Lattice QCD is the only known framework where those computations can be performed starting from first principles. Thus, in the lattice community a lot of efforts and a very large amount of computational resources are devoted to increase the current accuracy of about 2-5% on the hadron contribution to the anomalous magnetic moment of the muon by about one order of magnitude. However, state of the art techniques to perform that sort of studies have to fight a signal/noise ratio where the signal is exponentially decreasing with respect to the noise. The purpose of the present application is to perform the first measurement of the contribution of the Hadron Vacuum Polarization to the anomalous magnetic moment of the muon at the pion mass of 270 MeV, with a new and very powerful multi-level algorithm, attaining a final target accuracy at the per-mille level. Finally, the interest of the multi-level algorithm is very broad since it is a much better choice with respect to the state of the art technique every time a correlation function has to be measured in lattice QCD by Monte Carlo simulations.

Project Title: MicroBNS — Microphysical effects in binary neutron star mergers

Project Leader: Dr Albino Perego, Trento University, Italy

Resource Awarded

  • 15 000 000 core hours on Joliot-Curie Rome hosted by GENCI at CEA, France

Research Field: Fundamental Constituents of Matter​

Collaborators

  • Domenico Logoteta, University of Pisa, Italy

Abstract

The first multimessenger detection of gravitational waves and photons from a merging couple of neutron stars in 2017 has represented a milestone in modern physics. Multimessenger detection coming from compact binary mergers promises to answer some of the most relevant open questions in physics in the years to come, including the nature of gravity, the properties of nuclear matter, and the origin of the heaviest elements in the Universe. The interpretation of these unprecedented kind of observations crucially relies on detailed theoretical models. The latter are the necessary tools to quantitatively study these intrinsically multidimensional, multiscale, multiphysics processes. They are also the only way to connect multimessenger observations to the laws of Nature that govern these tremendous cosmic collisions. Large computing resources are mandatory to produce fiducial models that contain all the relevant physics (including General Relativity, nuclear and neutrino physics) and that resolve the required spatial and temporal scales. They are also necessary to explore the large parameter space of the problem, given by the different neutron star masses and by the still unknown equation of state of nuclear matter. In this project, we want for the first time to explore in great details the outcome of a large set of astrophysically motivated neutron stars mergers by means of high-fidelity, high resolution simulations in numerical relativity. These sophisticated models will employ the first purely microphysical, finite-temperature nuclear equation of state, compatible with astrophysical and nuclear constraints, and obtained by ab-initio, microscopic calculations. At high density, neutrons and protons could dissolve into more elementary particles, i.e. free quarks and gluons. However, the details of this transition are still uncertain. Within the same framework used for the above equation of state, we will also explore the possible effect of a phase transition to quark matter during the merger and quantify its impact on several potential observables. The major outcomes of our project will be: a detailed study of the limiting total binary mass above which a black hole immediately forms in the binary collision; a characterization of the post-merger spectrum emitted in gravitational waves; a comprehensive catalogue of the ejecta and remnant emerging after the merger. All these quantities will be studies as a function of the neutron star masses and of the equation of state. Our results will challenge some of the most relevant studies in the field and qualitatively improve our confidence in interpreting multimessenger observations.

Project Title: Large-scale SUSY phenomenology with GAMBIT

Project Leader: Dr. Pat Scott, University of Queensland, Australia

Multi-year Proposal: year 3

Resource Awarded

  • 40 000 000 core hours on Joliot-Curie Rome hosted by GENCI at CEA, France

Research Field: Fundamental Constituents of Matter​

Collaborators

  • Peter Athron, Monash University, Australia
  • Csaba Balazs, Monash University, Australia
  • Andrew Fowlie, Monash University, Australia
  • Paul Jackson, The University of Adelaide, Australia
  • Martin White, The University of Adelaide, Australia
  • Jonathan Cornell, McGill University, Canada
  • Marcin Chrząszcz, CERN, Switzerland
  • Nicola Serra, Universität Zürich, Switzerland
  • Sebastian Wild, Deutsches Elektronen-Synchrotron (DESY), Germany
  • Florian Bernlochner, Karlsruhe Institute of Technology (KIT), Germany
  • Felix Kahlhoefer, RWTH Aachen University, Germany
  • Roberto Ruiz de Austri, University of Valencia, Spain
  • Farvah Mahmoudi, Université Lyon 1, France; Julia Harz, Université Pierre et Marie Curie, France
  • Suraj Krishnamurthy, The University of Amsterdam, Netherlands
  • Christoph Weniger, The University of Amsterdam, Netherlands
  • Torsten Bringmann, University of Oslo, Norway
  • Tomas Gonzalo, University of Oslo, Norway
  • Anders Kvellestad, University of Oslo, Norway
  • Are Raklev, University of Oslo, Norway
  • Jan Conrad, Stockholm University, Sweden
  • Joakim Edsjö, Stockholm University, Sweden
  • Sanjay Bloor, Imperial College London, United Kingdom
  • Benjamin Farmer, Imperial College London, United Kingdom
  • Sebastian Hoof, Imperial College London, United Kingdom
  • James McKay, Imperial College London, United Kingdom
  • Roberto Trotta, Imperial College London, United Kingdom
  • Aaron Vincent, Imperial College London, United Kingdom
  • Andy Buckley, University of Glasgow, United Kingdom
  • Gregory Martinez, University of California Los Angeles, United States
  • Christopher Rogan, University of Kansas, United States

Abstract

The Global and Modular Beyond-the-Standard Model Inference Tool (GAMBIT) is a project aimed at producing the most rigorous analyses and comparisons possible of theories for particle physics theories Beyond the Standard Model. It achieves this by combining the latest experimental results from dark matter searches, high-energy collider experiments such as the LHC, flavour physics, cosmology and neutrino physics. It then compares these results to the most accurate theoretical predictions of cross-sections, particle masses, scattering and decay rates, cosmic ray fluxes and neutrino oscillations using cutting-edge statistical methods, in order to produce the most up-to-date and complete picture of the search for dark matter and new physics possible. The GAMBIT codebase has been developed over a period of five years by a team of 30 experimentalists, theorists, statisticians and computer scientists, working in very close collaboration. It draws on the expertise of members of nearly all of the leading particle and astroparticle experiments around the world, as well as many of the leading pieces of software in the field. To date, GAMBIT has led to three landmark physics papers [1-3]. Two of these [2,3] have focused on supersymmetry, arguably the most promising theoretical framework for explaining dark matter and predicting the existence of other new particles. Due to computational constraints however, the most extensive of these analyses was able to explore just 7 of the 25 most interesting parameters of this framework. We are currently carrying out work on a 9-parameter version on a Tier 1 facility. The power of the PRACE Tier 0 infrastructure will allow us to expand our investigations to 11, 13 and 15-parameter versions, moving us closer to the ultimate goal of eventually exploring all 25 parameters. References: [1] GAMBIT Collaboration: P. Athron, et al. Status of the scalar singlet dark matter model, EPJC in press [arXiv:1705.07931] [2] GAMBIT Collaboration: P. Athron, et al. Global fits of GUT-scale SUSY models with GAMBIT, EPJC in press [arXiv:1705.07935] [3] GAMBIT Collaboration: P. Athron, et al. A global fit of the MSSM with GAMBIT, EPJC in press [arXiv:1705.07917]

Project Title: Breaking the Strong Interaction: Towards Quantitative Understanding of the Quark-Gluon Plasma

Project Leader: Prof Chris Allton, Swansea University, United Kingdom

Multi-year Proposal: Year 2

Resource Awarded

  • 20 000 000 core hours on Joliot-Curie Rome hosted by GENCI at CEA, France

Research Field: Fundamental Constituents of Matter​

Collaborators

  • Gert Aarts, Swansea University, United kingdom
  • Simon Hands, Swansea University, United Kingdom
  • Benjamin Jäger, University of Southern Denmark, Denmark
  • Michael Peardon, Trinity College Dublin, Ireland
  • Jon-Ivar Skullerud, National University of Ireland Maynooth, Ireland

Abstract

There are four fundamental forces that describe all known interactions in the universe: gravity; electromagnetism; the weak interaction (which powers the sun and describes most radioactivity); and, finally the strong interaction – which is the topic of this research. The strong interaction causes quarks to be bound together in triplets into protons and neutrons, which in turn form the nucleus of atoms, and therefore make up more than 99% of all the known matter in the universe. If there were no strong interaction, these quarks would fly apart and there’d be no nuclei, and therefore no atoms, molecules, DNA, humans, planets, etc. Although the strong interaction is normally an incredibly strongly binding force (the force between quarks inside protons is the weight of three elephants!), in extreme conditions it undergoes a substantial change in character. Instead of holding quarks together, it becomes considerably weaker, and quarks can fly apart and become “free”. This new phase of matter is called the “quark-gluon” plasma. This occurs at extreme temperatures: hotter than 10 billion Celsius. These conditions obviously do not normally occur – even the core of the sun is one thousand times cooler! However, this temperature does occur naturally just after the Big Bang when the universe was a much hotter, smaller and denser place than it is today. As well as in these situations in nature, physicists can re-create a mini-version of the quark-gluon plasma by colliding large nuclei (like gold) together in a particle accelerator at virtually the speed of light. This experiment is being performed at the Large Hadron Collider in CERN. Because each nucleus is incredibly small (100 billion of them side- by-side would span a distance of 1mm) the region of quark-gluon plasma created is correspondingly small. The plasma “fireball” also expands and cools incredibly rapidly, so it quickly returns to the normal state of matter where quarks are tightly bound. For these reasons, it is incredibly difficult to get any information about the plasma phase of matter. To understand the processes occurring inside the fireball, physicists need to know its properties such as viscosity, pressure and energy density. It is also important to know at which temperature the quarks inside protons and other particles become unbound and free. With this information, it is possible to calculate how fast the fireball expands and cools, and what mixture of particles will fly out of the fireball and be observed by detectors in the experiment. This research project will use supercomputers to simulate the strong interaction in the quark-gluon phase. We will find the temperature that quarks become unbound, and calculate some of the fundamental physical properties of the plasma such as its conductivity, symmetry properties of baryons and response of hadronic excitations to the chemical potential. These quantities can then be used as inputs into the theoretical models which will enable us to understand the quark-gluon plasma, i.e. the strong interaction past its breaking point.

Universe Sciences

Project Title: INTERDYNS – Interplay of large- and small-scale dynamos in rotating stellar convection zones

Project Leader: Prof. Maarit Käpylä, Aalto University, Finland

Resource Awarded

  • 57 000 000 core hours on SuperMUC hosted by GCS at LRZ, Germany

Research Field: Universe Sciences

Collaborators

  • Javier Alvarez Vizoso, Max Planck Institute for Solar System Research, Germany
  • Lucia Duarte, Max Planck Institute for Solar System Research, Germany
  • Ameya Prabhu, Max Planck Institute for Solar System Research, Germany
  • Johannes Pekkilä, Aalto University, Finland
  • Petri Käpylä, Georg-August Universität Göttingen, Germany
  • Matthias Rheinhardt, Aalto University, Finland
  • Mariangela Viviani, Max Planck Institute for Solar System Research, Germany
  • Jörn Warnecke, Max Planck Institute for Solar System Research, Germany

Abstract

How the solar dynamo operates remains enigmatic. The magnetic fields generated by it drive space weather and climate, hence it is of utmost importance for the society to understand it better. The current numerical models have the potential to contribute significantly to our understanding of the solar dynamo, and its stellar counterparts, but so far, these models have had only limited success. The operation of the large-scale dynamo, producing the cyclic part of the solar and stellar magnetic fields, is still poorly reproduced and explained. There is another dynamo instability, namely the small-scale dynamo, generating a non-cyclic, fluctuating magnetic field component. There is boosting interest in trying to understand these two dynamos together, to better explain the solar and stellar magnetic activity. Recently, the top global dynamo modelling groups in the world have reached the regime of high enough Reynolds numbers to capture them simultaneously. Such models require huge amounts of computing resources, and hence only a few of them have been produced so far. Moreover, their results remain contradictory. In this project, we propose to map this parameter regime more thoroughly with our simulation and data analysis tools, to find answers to the questions and controversies.

Project Title: SOCISSON – SOlar wind-Comet Interaction Science SimulatiON

Project Leader: Dr Pierre Henri, Observatoire de la Côte d’Azur, France

Resource Awarded

  • 27 000 000 core hours on Joliot-Curie (SKL) hosted by GENCI at CEA, France

Research Field: Universe Sciences

Collaborators

  • Pierre Henri, Observatoire de la Côte d’Azur, CNRS, UCA, France
  • Jan Deca, University of Colorado Boulder, United States
  • Marina Galand, Imperial College, United Kingdom
  • Anders Eriksson, Swedish Institute of Space Physics, Uppsala, Sweden
  • Dimitri Laveder, Observatoire de la Côte d’Azur, CNRS, UCA, France
  • Thierry Passot, Observatoire de la Côte d’Azur, CNRS, UCA, France
  • Stefano Markidis, KTH Royal Institute of Technology, Sweden
  • Cyril Simon Wedlund, Austrian Academy of Sciences, Austria

Abstract

After more than two years of operations in the vicinity of comet 67P/Churyumov-Gerasimenko, ESA’s highly successful exploratory space mission Rosetta made observations which have raised more questions than they have brought answers. The intrinsic limits of in situ single-spacecraft observations make it difficult to provide a global understanding of the complex interaction of the solar wind with a comet. In particular, the role of the different charged particles populations of the near-comet environment in the overall stability of the cometary ionized environment is poorly understood. Although of collisionless nature far from the comet, the inner cometary ionized environment is partially collisionally coupled to the expanding neutral cometary atmosphere close to the nucleus. Inside the ion collisionopause, the cometary ions are collisionally coupled with the neutral gas, which make plasma processes such as the cometary ion pick-up process less efficient. Inside the electron collisionopause, a part of the electron population is cooled by collisions with the neutral gas, whereas another warm population arises from locally-produced electrons released in different ionisation processes. We focus on how these different populations interact to shape the overall (global) plasma structure of a weakly to moderately outgassing comet. To reach this goal, only a 3D fully kinetic numerical model that locally includes both electron and ion collisions can assess the underlying physical processes that dominate the comet-plasma interaction, and disentangle their relative contributions. In this purpose, the SOlar wind-Comet Interaction Science SimulatiON (SOCISSON) Project will make use of the iPIC3D simulator to characterise the stability of a weak cometary ionosphere as the plasma transitions from a collisional to a collisionless interaction region. The SOCISSON project will enable to accurately answer the science questions at the heart of future cometary missions, such as ESA’s recently selected Comet Interceptor, and, generally, characterise the behaviour of mass-loading space plasmas.

Project Title: LESBNS – Large-Eddy-Simulations of magnetized binary neutron star mergers

Project Leader: Dr Carlos Palenzuela, Universitat de les Illes Balears (UIB), Spain

Resource Awarded

  • 14 200 000 core hours on MareNostrum 4 hosted by BSC, Spain

Research Field: Universe Sciences

Collaborators

  • Daniele Vigano, Institute of Space Sciences / CSIC, Spain
  • Borja Miñano, Universitat de les Illes Balears (UIB), Spain
  • Ricard Aguilera-Miret, Universitat de les Illes Balears (UIB), Spain

Abstract

Binary neutron star (BNS) systems are unique astrophysical laboratories to study gravity, plasma physics and dense matter under very extreme conditions. The concurrent observations of gravitational and electromagnetic waves produced during the coalescence of BNS started an era of multi-messenger astronomy that will enhance our understanding on the parameters of the system and the physical processes at play, allowing us to test our theories and validate our astrophysical models. The project proposed here is based on the study of the full dynamics of magnetized BNS mergers through extremely accurate numerical simulations, focusing on the physical mechanisms that are most relevant for the formation of detectable electromagnetic signals like short Gamma-Ray Bursts (GRBs) and kilonovae. Our simulations will shed light on the different processes and instabilities increasing the strength of the magnetic field during the merger, as well as its conversion from small to large scales through dynamo mechanism. The proposed activities belong to an on-going multidisciplinary program that matches the intense theoretical and observational upcoming activities following the first gravitational wave detections of BNS and will allow us to maximize the scientific outcome of the upcoming data made soon available by the upgraded and new gravitational wave detectors.

Project Title: The first luminous objects and reionisation with SPHINX

Project Leader: Dr Joakim Rosdahl, Centre National de la Recherche Scientifique, France

Resource Awarded

  • 30 000 000 core hours on JUWELS hosted by GCS at FZJ, Germany

Research Field: Universe Sciences

Collaborators

  • Pierre Ocvirk, Universite de Strasbourg, France
  • Jeremy Blaizot, Centre de Recherche Astrophysique de Lyon, France
  • Thibault Garel, Universite de Geneve, Switzerland
  • Leo Michel-Dansac, Centre de Recherche Astrophysique de Lyon, France
  • Taysun Kimm, Yonsei University, Republic Of Korea
  • Martin Haehnelt, University of Cambridge, United Kingdom
  • Harley Katz, University of Oxford, United Kingdom
  • Sergio Martin-Alvarez, University of Cambridge, United Kingdom
  • Marius Ramsoy, University of Oxford, United Kingdom
  • Romain Teyssier, University of Zürich, Switzerland
  • Laura Keating, University of Toronto, Canada

Abstract

The Epoch of reionization (EoR) is a fascinating chapter in the history of the Universe. It began when the first stars formed, bringing an end to the so-called Dark Ages. As their hosting dark matter (DM) haloes grew more massive, intergalactic gas rushed in and these first stars became the first galaxies. They emitted phenomenal amounts of ultraviolet radiation into intergalactic space, which ionised and heated the atoms that make up intergalactic gas, enhancing the pressure of the intergalactic medium to the point where it may have resisted the gravitational pull of the smaller DM haloes, stunting their growth. During the EoR, the large-scale properties of the Universe were thus strongly tied to the small-scale physics of star and galaxy formation. From current observations, we can indirectly infer only limited information about this epoch, when ionised regions grew and percolated to fill the Universe about one billion years after the Big Bang. We don’t know when the EoR started, how long it lasted, what types of galaxies were mainly responsible for making it happen (such as high- versus low-mass), and how this major shift affected the subsequent evolution of galaxies in a now much hotter environment. Soon our view of the EoR will change dramatically, as in 2018 the James Webb Space Telescope (JWST) is deployed into orbit around the Sun, and in 2020 the Square Kilometre Array (SKA) comes online. Both telescopes will perform unprecedented observations of the young and far-away Universe, SKA revealing the large-scale process of reionization and JWST allowing the first robust measurements of the physical properties (stellar masses, star formation rates, abundances, clustering, …) of a large population of galaxies during the EoR. Yet, while those telescopes will be extremely powerful, most details surrounding the interplaying physics constituting early galaxy evolution and reionization are still far out of reach observationally. To understand the physics, we need to back the limited information from observations with theory, using cosmological simulations, which combine, in three dimensions, the gravitational forces that led to the formation of galaxies, hydrodynamics and thermochemistry of the collapsing gas, star formation, supernova explosions, emission of radiation from stars, radiation-gas interactions, and gas-magnetic field interactions. In a previous PRACE allocation in 2017, we received computing time to start the SPHINX suite of simulations, running cosmological volumes with almost two thousand resolved galaxies and their contributions to reionisation (Rosdahl+2018). We now wish to expand the SPHINX simulations to an eight times larger cosmological volume, resolving tens of thousands of galaxies and capturing order of magnitude larger galaxy masses. This unprecedented range of resolved galaxies performed with full radiation-hydrodynamics finally enables us to find out whether reionization of the Universe was powered by a plethora of low-mass dwarf galaxies, a few massive galaxies, intermediate ones, or all of the above. The simulations are vital to clear the picture and understand the underlying physics producing the wealth of data from observations in the coming years.

Project Title: SuperStars – Self-consistent Supernova Driven Star Formation

Project Leader: Prof. Paolo Padoan, University of Barcelona, Spain

Multi-year Proposal: Year 2

Resource Awarded

  • 6 200 000 core hours on Joliot-Curie Rome hosted by GENCI at CEA, France
  • 16 800 000 core hours on Joliot-Curie (SKL) hosted by GENCI at CEA, France

Research Field: Universe Sciences

Collaborators

  • Troels Haugbølle, University of Copenhagen, Denmark
  • Åke Nordlund, University of Copenhagen, Denmark
  • Mika Juvela, University of Helsinki, Finland
  • Liubin Pan, Sun Yat-sen University, China
  • Veli-Matti Pelkonen, Universitat de Barcelona, Spain
  • Lu Zujia, Universitat de Barcelona, Spain

Abstract

Star formation is a fundamental and still largely unsolved problem of astrophysics and cosmology. Its complexity stems from the non-linear coupling of a broad range of scales, the interaction of turbulence, magnetic fields and gravity, and from the onset of different feedback mechanisms from massive stars, such as stellar winds, ionizing radiation and supernovae. This complexity defies an analytical approach. This project tackles the multi-scale nature of star formation with state-of-the-art adaptive-mesh-refinement methods, addressing three key questions: 1) What causes the disruption of molecular clouds, thus setting the local efficiency of star formation? 2) How can we explain the dichotomy between the global (Galactic) and local (molecular clouds) star-formation rates? 3) What is the expected variance of the star-formation rate at different scales? The computational model is ground-breaking, as it provides a self-consistent description of star formation and supernova-feedback for the first time. This is achieved by resolving the formation of individual massive stars, so the location and position of the supernovae is determined self-consistently by the star-formation process. To properly resolve the turbulent cascade driven by supernova explosions, the formation of individual massive stars, and the evolution of supernova remnants, the dynamic ranges of space and time scales are 0.01 pc to 250 pc and 0.01 yr to 70 Myr, respectively. This represents a challenging high-performance computing problem even with state-of-the-art codes and supercomputing systems. With our own version of the Ramses adaptive-mesh-refinement code on Skylake nodes, we can achieve our goal with approximately 49.5 Million core hours, which we break into three early allocations of 16.5 Million core hours. Datasets from this computational model will provide a numerical laboratory for star-formation studies, thanks to the very large sample of star-forming regions formed and evolved ab-initio (with realistic, self-generated initial and boundary conditions) in the simulation. We will generate synthetic catalogs of hundreds of molecular clouds and stellar clusters and thousands of massive stars and supernova remnants.

Project Title: Energy Transfer across Boundary Layers in the Earth’s Magnetosphere

Project Leader: Dr Takuma Nakamura, Austrian Academy of Sciences, Austria

Multi-year Proposal: Year 3

Resource Awarded

  • 20 000 000 core hours on MareNostrum 4 hosted by BSC, Spain

Research Field: Universe Sciences

Collaborators

  • Philippe Bourdin, Austrian Academy of Sciences, Austria
  • Rumi Nakamura, Austrian Academy of Sciences, Austria
  • William Daughton, Los Alamos National Laboratory, United States

Abstract

In this project, a series of large-scale fully kinetic plasma simulations will be performed to understand realistic energy transfer physics in collisionless space plasmas. Space such as between planets, stars and even galaxies is almost commonly filled with plasma with its density small enough to neglect particle collisions. In such a collisionless system, the boundary layer between regions with different plasma properties plays a central role in transferring energy and controlling the dynamics of the system itself. In a representative collisionless system, the Earth’s magnetosphere, the energy input from the solar wind is transferred and changes its properties through different physical processes at various boundary layers, which eventually leads to the global dynamics of the magnetosphere and various energetic space weather phenomena. Although a number of theoretical, numerical and experimental studies have been performed to understand the boundary layer physics and related energy transfer processes in the magnetosphere, quantitative aspects of the transfer processes are still poorly understood. This is mainly because the realistic transfer processes basically involve a broad range of temporal and spatial scales from the electron kinetic to magneto-hydrodynamic (MHD) scales, which were difficult to be handled by previous research tools. Thus, the main goal of this project is to quantify the realistic energy transfer processes covering all necessary scales by effectively combining state-of-the-art fully kinetic simulations which cover a broad range of scales and high-resolution in-situ spacecraft observations which cover necessary scales to provide realistic parameters to the simulations. To this end, we will systematically perform large-scale fully kinetic simulations using the high-performance VPIC code under realistic conditions obtained from the recently launched high-resolution MMS (Magnetospheric Multiscale) spacecraft. This project is timely because

  1. The proposed systematic simulations covering full electron-to-MHD scales are feasible only by the combination of high-performance VPIC code and high-performance processors on the Tier-0 system (MareNostrum), and
  2. Providing realistic initial conditions to the simulations from real observations resolving the electron-scales are feasible only by the MMS spacecraft.